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2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(3S)-2-oxoazepan-3-yl]benzamide
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ChemBase ID:
398758
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Molecular Formular:
C19H23N3O2S
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Molecular Mass:
357.46982
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Monoisotopic Mass:
357.15109799
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SMILES and InChIs
SMILES:
C(=O)(c1c(NCc2c(ccs2)C)cccc1)N[C@@H]1C(=O)NCCCC1
Canonical SMILES:
O=C1NCCCC[C@@H]1NC(=O)c1ccccc1NCc1sccc1C
InChI:
InChI=1S/C19H23N3O2S/c1-13-9-11-25-17(13)12-21-15-7-3-2-6-14(15)18(23)22-16-8-4-5-10-20-19(16)24/h2-3,6-7,9,11,16,21H,4-5,8,10,12H2,1H3,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKey:
YSKGYCSBAFTWSJ-INIZCTEOSA-N
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Cite this record
CBID:398758 http://www.chembase.cn/molecule-398758.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(3S)-2-oxoazepan-3-yl]benzamide
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IUPAC Traditional name
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2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(3S)-2-oxoazepan-3-yl]benzamide
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Synonyms
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2-{[(3-methyl-2-thienyl)methyl]amino}-N-[(3S)-2-oxoazepan-3-yl]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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14.0906725
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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3.278095
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LogD (pH = 7.4)
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3.2781546
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Log P
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3.2781553
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Molar Refractivity
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101.4614 cm3
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Polarizability
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37.68676 Å3
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Polar Surface Area
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70.23 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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3
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Log P
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2.87
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LOG S
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-4.26
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Polar Surface Area
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70.23 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent