3-{[ethyl(4-hydroxybutan-2-yl)amino]methyl}-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 711150
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(C(CCO)C)CC
• Canonical SMILES: OCCC(N(Cc1cc2cc(OC)ccc2[nH]c1=O)CC)C
• InChI: InChI=1S/C17H24N2O3/c1-4-19(12(2)7-8-20)11-14-9-13-10-15(22-3)5-6-16(13)18-17(14)21/h5-6,9-10,12,20H,4,7-8,11H2,1-3H3,(H,18,21)
• InChIKey: LMZBYNLPKKVFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(4-hydroxybutan-2-yl)amino]methyl}-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[ethyl(4-hydroxybutan-2-yl)amino]methyl}-6-methoxy-1H-quinolin-2-one
• 别名: 3-{[ethyl(3-hydroxy-1-methylpropyl)amino]methyl}-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.0665245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8163879
• LogD (pH = 7.4): -0.24427873
• Log P: 1.4062376
• 摩尔折射率: 89.9261 cm^3
• 极化性: 33.703045 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.97
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7