5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)thiophene-2-carboxamide

• ChemBase ID: 731237
• Molecular Formular: C27H31N3O3S
• Molecular Mass: 477.61834
• Monoisotopic Mass: 477.20861287
• SMILES: N(C(=O)c1sc(cc1)C)([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C27H31N3O3S/c1-20-9-14-25(34-20)27(32)30(24-8-2-3-16-29-26(24)31)19-22-10-12-23(13-11-22)33-17-5-7-21-6-4-15-28-18-21/h4,6,9-15,18,24H,2-3,5,7-8,16-17,19H2,1H3,(H,29,31)/t24-/m0/s1
• InChIKey: UBYPJJFMWLEORW-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)thiophene-2-carboxamide
• Synonyms: 5-methyl-N-[(3S)-2-oxo-3-azepanyl]-N-{4-[3-(3-pyridinyl)propoxy]benzyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.314569
• LogD (pH = 7.4): 4.588388
• Log P: 4.593852
• Molar Refractivity: 134.4543 cm^3
• Polarizability: 51.375576 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.31
• LOG S: -5.69
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9