1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 711842
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C18H22N2O4/c1-13-8-17(22)15-4-2-3-5-16(15)20(13)10-18(23)19-6-7-24-12-14(9-19)11-21/h2-5,8,14,21H,6-7,9-12H2,1H3
• InChIKey: FQYKYWCVACFCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-2-methylquinolin-4-one
• 别名: 1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 15.347396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25151008
• LogD (pH = 7.4): 0.25151125
• Log P: 0.25151128
• 摩尔折射率: 92.697 cm^3
• 极化性: 34.45934 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 0.65
• LOG S: -2.16
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3