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

• ChemBase编号: 331938
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: N(C(=O)c1ncccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccccn1)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C25H27N3O3S/c29-24-23(9-2-4-13-27-24)28(25(30)22-8-1-3-12-26-22)17-20-6-5-7-21(16-20)31-14-10-19-11-15-32-18-19/h1,3,5-8,11-12,15-16,18,23H,2,4,9-10,13-14,17H2,(H,27,29)/t23-/m0/s1
• InChIKey: LQGADOVBWFHXJU-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-2-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)pyridine-2-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-{3-[2-(3-thienyl)ethoxy]benzyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.719028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.756819
• LogD (pH = 7.4): 3.756833
• Log P: 3.7568336
• 摩尔折射率: 124.6409 cm^3
• 极化性: 47.758984 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