4-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 518298
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N2CCC(O)(CO)CCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C18H22N2O4/c1-19-15-6-3-2-5-13(15)14(11-16(19)22)17(23)20-9-4-7-18(24,12-21)8-10-20/h2-3,5-6,11,21,24H,4,7-10,12H2,1H3
• InChIKey: GIAKRKWASHGEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-1-methylquinolin-2-one
• 别名: 4-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]carbonyl}-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33820686
• LogD (pH = 7.4): -0.33820608
• Log P: -0.3382059
• 摩尔折射率: 90.5607 cm^3
• 极化性: 34.4606 Å^3
• 极化表面积: 81.08 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: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.66
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2