ethyl 4-(6,7-dimethoxy-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 453119
• 分子式: C24H30N4O4S
• 平均质量: 470.5844
• 单一同位素质量: 470.19877646
• SMILES: c1(nc2c(cc1CNCc1sccc1)cc(c(c2)OC)OC)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(OC)c(cc2cc1CNCc1cccs1)OC
• InChI: InChI=1S/C24H30N4O4S/c1-4-32-24(29)28-9-7-27(8-10-28)23-18(15-25-16-19-6-5-11-33-19)12-17-13-21(30-2)22(31-3)14-20(17)26-23/h5-6,11-14,25H,4,7-10,15-16H2,1-3H3
• InChIKey: DWHNWHROGIRSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6,7-dimethoxy-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6,7-dimethoxy-3-{[(thiophen-2-ylmethyl)amino]methyl}quinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(6,7-dimethoxy-3-{[(2-thienylmethyl)amino]methyl}-2-quinolinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1301299
• LogD (pH = 7.4): 2.8986247
• Log P: 3.7638757
• 摩尔折射率: 129.0918 cm^3
• 极化性: 50.62441 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.68
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5