3-{[ethyl(oxan-4-yl)amino]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 727019
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN(C1CCOCC1)CC
• Canonical SMILES: CCN(C1CCOCC1)Cc1cc2cc(OC)c(cc2[nH]c1=O)OC
• InChI: InChI=1S/C19H26N2O4/c1-4-21(15-5-7-25-8-6-15)12-14-9-13-10-17(23-2)18(24-3)11-16(13)20-19(14)22/h9-11,15H,4-8,12H2,1-3H3,(H,20,22)
• InChIKey: JCXYSWFWRXHYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(oxan-4-yl)amino]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[ethyl(oxan-4-yl)amino]methyl}-6,7-dimethoxy-1H-quinolin-2-one
• 别名: 3-{[ethyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-6,7-dimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.651187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9573612
• LogD (pH = 7.4): -0.65891457
• Log P: 1.4233197
• 摩尔折射率: 99.2883 cm^3
• 极化性: 37.414455 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.75
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 6