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

• ChemBase编号: 314042
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: N(C(=O)c1cnccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1cccnc1)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C25H27N3O3S/c29-24-23(8-1-2-12-27-24)28(25(30)21-6-4-11-26-16-21)17-20-5-3-7-22(15-20)31-13-9-19-10-14-32-18-19/h3-7,10-11,14-16,18,23H,1-2,8-9,12-13,17H2,(H,27,29)/t23-/m0/s1
• InChIKey: IBNOLPJBDCXLQF-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyridine-3-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-{3-[2-(3-thienyl)ethoxy]benzyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.68551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3661246
• LogD (pH = 7.4): 3.3709214
• Log P: 3.3709831
• 摩尔折射率: 125.0129 cm^3
• 极化性: 47.754036 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.95
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8