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N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
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ChemBase ID:
470583
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Molecular Formular:
C29H33FN2O5S
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Molecular Mass:
540.6461232
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Monoisotopic Mass:
540.20942139
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SMILES and InChIs
SMILES:
N(C(=O)Cc1ccc(F)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
Canonical SMILES:
COc1cc(CN([C@H]2CCCCNC2=O)C(=O)Cc2ccc(cc2)F)cc(c1OCCc1cscc1)OC
InChI:
InChI=1S/C29H33FN2O5S/c1-35-25-15-22(16-26(36-2)28(25)37-13-10-21-11-14-38-19-21)18-32(24-5-3-4-12-31-29(24)34)27(33)17-20-6-8-23(30)9-7-20/h6-9,11,14-16,19,24H,3-5,10,12-13,17-18H2,1-2H3,(H,31,34)/t24-/m0/s1
InChIKey:
NVSLVJDSUQVIPZ-DEOSSOPVSA-N
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Cite this record
CBID:470583 http://www.chembase.cn/molecule-470583.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
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IUPAC Traditional name
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N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
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Synonyms
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N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-2-(4-fluorophenyl)-N-[(3S)-2-oxo-3-azepanyl]acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.230143
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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4.39618
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LogD (pH = 7.4)
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4.3961797
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Log P
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4.39618
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Molar Refractivity
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144.364 cm3
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Polarizability
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55.444656 Å3
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Polar Surface Area
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77.1 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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false
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H Acceptors
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5
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H Donor
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1
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Log P
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4.31
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LOG S
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-5.2
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Polar Surface Area
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77.1 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent