N-(2-hydroxypyridin-3-yl)-4-phenylazepane-1-carboxamide

• ChemBase编号: 593216
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)Nc1c(nccc1)O
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Nc1cccnc1O
• InChI: InChI=1S/C18H21N3O2/c22-17-16(9-4-11-19-17)20-18(23)21-12-5-8-15(10-13-21)14-6-2-1-3-7-14/h1-4,6-7,9,11,15H,5,8,10,12-13H2,(H,19,22)(H,20,23)
• InChIKey: UMJIRGKRYNNHEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxypyridin-3-yl)-4-phenylazepane-1-carboxamide
• IUPAC传统名: N-(2-hydroxypyridin-3-yl)-4-phenylazepane-1-carboxamide
• 别名: N-(2-hydroxypyridin-3-yl)-4-phenylazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.436726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1136553
• LogD (pH = 7.4): 3.113349
• Log P: 3.1137404
• 摩尔折射率: 90.9152 cm^3
• 极化性: 34.125977 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.2
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2