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

• ChemBase编号: 838725
• 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(C1CCOCC1)CC
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(C1CCOCC1)CC
• InChI: InChI=1S/C19H26N2O3/c1-3-21(16-7-9-23-10-8-16)13-15-11-14-12-17(24-4-2)5-6-18(14)20-19(15)22/h5-6,11-12,16H,3-4,7-10,13H2,1-2H3,(H,20,22)
• InChIKey: XMFUAIWTKSIBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[ethyl(oxan-4-yl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[ethyl(oxan-4-yl)amino]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-{[ethyl(tetrahydro-2H-pyran-4-yl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4365926
• LogD (pH = 7.4): -0.120219566
• Log P: 1.937799
• 摩尔折射率: 97.5737 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: 2.7
• LOG S: -3.92
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 6