N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

• ChemBase ID: 432330
• Molecular Formular: C26H27FN2O3S
• Molecular Mass: 466.5675832
• Monoisotopic Mass: 466.17264195
• SMILES: N(C(=O)c1sccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2c(F)cccc2)ccc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1cccc(c1)OCCc1ccccc1F)c1cccs1
• InChI: InChI=1S/C26H27FN2O3S/c27-22-10-2-1-8-20(22)13-15-32-21-9-5-7-19(17-21)18-29(26(31)24-12-6-16-33-24)23-11-3-4-14-28-25(23)30/h1-2,5-10,12,16-17,23H,3-4,11,13-15,18H2,(H,28,30)/t23-/m0/s1
• InChIKey: BWJSBZTXBRMCLI-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• Synonyms: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7009945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8637967
• LogD (pH = 7.4): 4.8637967
• Log P: 4.8637967
• Molar Refractivity: 127.1703 cm^3
• Polarizability: 48.346394 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.07
• LOG S: -6.16
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8