(2E)-N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase编号: 594402
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)/C=C/c1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN(C(=O)/C=C/c1ccc(cc1)OC)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C26H31N3O4/c1-28(2)26-21(16-20-9-12-23(33-5)17-24(20)27-26)18-29(14-15-31-3)25(30)13-8-19-6-10-22(32-4)11-7-19/h6-13,16-17H,14-15,18H2,1-5H3/b13-8+
• InChIKey: BIBFXZRZFHRSOB-MDWZMJQESA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
• 别名: (2E)-N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)acrylamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4431167
• LogD (pH = 7.4): 3.984319
• Log P: 3.998807
• 摩尔折射率: 131.9214 cm^3
• 极化性: 51.011776 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.86
• LOG S: -4.63
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6