N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyridine-4-carboxamide

• ChemBase编号: 629169
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: N(C(=O)c1ccncc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccncc1)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C25H27N3O3S/c29-24-23(6-1-2-11-27-24)28(25(30)21-7-12-26-13-8-21)17-20-4-3-5-22(16-20)31-14-9-19-10-15-32-18-19/h3-5,7-8,10,12-13,15-16,18,23H,1-2,6,9,11,14,17H2,(H,27,29)/t23-/m0/s1
• InChIKey: YJSFQSJTNGIBDT-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-4-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyridine-4-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-{3-[2-(3-thienyl)ethoxy]benzyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.681478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.368325
• LogD (pH = 7.4): 3.3709493
• Log P: 3.3709831
• 摩尔折射率: 125.0129 cm^3
• 极化性: 47.75344 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: -5.0
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8