4-hydroxy-4-(hydroxymethyl)-N-(naphthalen-1-yl)azepane-1-carboxamide

• ChemBase编号: 860191
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1c2c(ccc1)cccc2
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C18H22N2O3/c21-13-18(23)9-4-11-20(12-10-18)17(22)19-16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8,21,23H,4,9-13H2,(H,19,22)
• InChIKey: YNFHZUCJTVYVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(hydroxymethyl)-N-(naphthalen-1-yl)azepane-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-(hydroxymethyl)-N-(naphthalen-1-yl)azepane-1-carboxamide
• 别名: 4-hydroxy-4-(hydroxymethyl)-N-1-naphthylazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.701282
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3833284
• LogD (pH = 7.4): 1.3833264
• Log P: 1.3833286
• 摩尔折射率: 90.3921 cm^3
• 极化性: 35.405975 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 1.18
• LOG S: -2.5
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2