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

• ChemBase编号: 549239
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(CC1OCCCC1)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(CC1CCCCO1)C
• InChI: InChI=1S/C19H26N2O3/c1-3-23-16-7-8-18-14(11-16)10-15(19(22)20-18)12-21(2)13-17-6-4-5-9-24-17/h7-8,10-11,17H,3-6,9,12-13H2,1-2H3,(H,20,22)
• InChIKey: RDKSGNAEBYLEGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18947275
• LogD (pH = 7.4): 1.5842236
• Log P: 2.4829626
• 摩尔折射率: 97.2053 cm^3
• 极化性: 36.7301 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.85
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 6