(2E)-3-(3,4-dimethoxyphenyl)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]prop-2-enamide

• ChemBase编号: 627448
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)/C=C/c1cc(c(cc1)OC)OC)CCN(C)C
• Canonical SMILES: COc1cc(/C=C/C(=O)N(Cc2cc3cccc(c3nc2N(C)C)C)CCN(C)C)ccc1OC
• InChI: InChI=1S/C28H36N4O3/c1-20-9-8-10-22-18-23(28(31(4)5)29-27(20)22)19-32(16-15-30(2)3)26(33)14-12-21-11-13-24(34-6)25(17-21)35-7/h8-14,17-18H,15-16,19H2,1-7H3/b14-12+
• InChIKey: BYRSLGUTJDKXRM-WYMLVPIESA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dimethoxyphenyl)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]prop-2-enamide
• IUPAC传统名: (2E)-3-(3,4-dimethoxyphenyl)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]prop-2-enamide
• 别名: (2E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}acrylamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3840461
• LogD (pH = 7.4): 3.4728668
• Log P: 4.5778484
• 摩尔折射率: 143.9382 cm^3
• 极化性: 55.476738 Å^3
• 极化表面积: 58.14 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: 5.16
• LOG S: -4.28
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6