N-[2-(azepane-1-carbonyl)phenyl]-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 548911
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C(=O)(c1c(NC(=O)c2c(nccc2)O)cccc1)N1CCCCCC1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1cccnc1O)N1CCCCCC1
• InChI: InChI=1S/C19H21N3O3/c23-17-15(9-7-11-20-17)18(24)21-16-10-4-3-8-14(16)19(25)22-12-5-1-2-6-13-22/h3-4,7-11H,1-2,5-6,12-13H2,(H,20,23)(H,21,24)
• InChIKey: VTXYPVYTMMEKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepane-1-carbonyl)phenyl]-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-[2-(azepane-1-carbonyl)phenyl]-2-hydroxypyridine-3-carboxamide
• 别名: N-[2-(azepan-1-ylcarbonyl)phenyl]-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 9.768567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3812394
• LogD (pH = 7.4): 3.37945
• Log P: 3.3812776
• 摩尔折射率: 97.3438 cm^3
• 极化性: 35.814068 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.72
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3