6-ethoxy-3-{[(3-hydroxy-3-methylbutyl)(methyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 518159
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(CCC(O)(C)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(CCC(O)(C)C)C
• InChI: InChI=1S/C18H26N2O3/c1-5-23-15-6-7-16-13(11-15)10-14(17(21)19-16)12-20(4)9-8-18(2,3)22/h6-7,10-11,22H,5,8-9,12H2,1-4H3,(H,19,21)
• InChIKey: NGQJUXWCWFBMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[(3-hydroxy-3-methylbutyl)(methyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[(3-hydroxy-3-methylbutyl)(methyl)amino]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-{[(3-hydroxy-3-methylbutyl)(methyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.043612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2683848
• LogD (pH = 7.4): 0.46240795
• Log P: 1.6868143
• 摩尔折射率: 94.5643 cm^3
• 极化性: 35.5443 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: 2.16
• LOG S: -3.37
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7