N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-4-methylbenzamide

• ChemBase编号: 406891
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: n1c(c(CN(C(=O)c2ccc(cc2)C)CCN(C)C)cc2c1cc(cc2)OC)c1sccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)C)CCN(C)C)c1cccs1
• InChI: InChI=1S/C27H29N3O2S/c1-19-7-9-20(10-8-19)27(31)30(14-13-29(2)3)18-22-16-21-11-12-23(32-4)17-24(21)28-26(22)25-6-5-15-33-25/h5-12,15-17H,13-14,18H2,1-4H3
• InChIKey: JTRFEWAAMXNAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-4-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-4-methylbenzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[7-methoxy-2-(2-thienyl)-3-quinolinyl]methyl}-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4831579
• LogD (pH = 7.4): 4.2395577
• Log P: 5.3379846
• 摩尔折射率: 134.6413 cm^3
• 极化性: 54.051617 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.67
• LOG S: -5.29
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6