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2-fluoro-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
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ChemBase ID:
340480
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Molecular Formular:
C25H29FN2O4
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Molecular Mass:
440.5071632
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Monoisotopic Mass:
440.21113564
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SMILES and InChIs
SMILES:
C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(OCC2(COC2)C)ccc1)c1c(F)cccc1
Canonical SMILES:
O=C1NCCCC[C@@H]1N(C(=O)c1ccccc1F)Cc1cccc(c1)OCC1(C)COC1
InChI:
InChI=1S/C25H29FN2O4/c1-25(15-31-16-25)17-32-19-8-6-7-18(13-19)14-28(22-11-4-5-12-27-23(22)29)24(30)20-9-2-3-10-21(20)26/h2-3,6-10,13,22H,4-5,11-12,14-17H2,1H3,(H,27,29)/t22-/m0/s1
InChIKey:
KBCSVZUBYWALLW-QFIPXVFZSA-N
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Cite this record
CBID:340480 http://www.chembase.cn/molecule-340480.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-fluoro-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
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IUPAC Traditional name
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2-fluoro-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
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Synonyms
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2-fluoro-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]benzamide
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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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13.286882
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.1602464
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LogD (pH = 7.4)
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3.160246
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Log P
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3.1602466
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Molar Refractivity
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119.0944 cm3
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Polarizability
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45.65771 Å3
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Polar Surface Area
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67.87 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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3.63
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LOG S
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-4.23
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Polar Surface Area
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67.87 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent