7-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]quinolin-8-ol

• ChemBase编号: 847504
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(C(=O)N2CCC(O)(CO)CCC2)c(c2ncccc2cc1)O
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc2c(c1O)nccc2
• InChI: InChI=1S/C17H20N2O4/c20-11-17(23)6-2-9-19(10-7-17)16(22)13-5-4-12-3-1-8-18-14(12)15(13)21/h1,3-5,8,20-21,23H,2,6-7,9-11H2
• InChIKey: HZPUGBDOOXFWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]quinolin-8-ol
• IUPAC传统名: 7-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]quinolin-8-ol
• 别名: 7-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]carbonyl}-8-quinolinol

理论计算性质

JChem

• Acid pKa: 7.7656784
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.83695054
• LogD (pH = 7.4): 0.6892666
• Log P: 0.84441656
• 摩尔折射率: 85.3828 cm^3
• 极化性: 33.790623 Å^3
• 极化表面积: 93.89 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: 5
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.13
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 2