ethyl 4-{7-chloro-3-[(N-cyclopropyl-1-thiophen-2-ylformamido)methyl]quinolin-2-yl}piperazine-1-carboxylate

• ChemBase编号: 634237
• 分子式: C25H27ClN4O3S
• 平均质量: 499.02488
• 单一同位素质量: 498.14923942
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N1CCN(C(=O)OCC)CC1)CN(C(=O)c1sccc1)C1CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1cccs1)C1CC1
• InChI: InChI=1S/C25H27ClN4O3S/c1-2-33-25(32)29-11-9-28(10-12-29)23-18(14-17-5-6-19(26)15-21(17)27-23)16-30(20-7-8-20)24(31)22-4-3-13-34-22/h3-6,13-15,20H,2,7-12,16H2,1H3
• InChIKey: QUHAHRBXXWDOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{7-chloro-3-[(N-cyclopropyl-1-thiophen-2-ylformamido)methyl]quinolin-2-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{7-chloro-3-[(N-cyclopropyl-1-thiophen-2-ylformamido)methyl]quinolin-2-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(7-chloro-3-{[cyclopropyl(2-thienylcarbonyl)amino]methyl}-2-quinolinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.838303
• LogD (pH = 7.4): 4.8878007
• Log P: 4.888471
• 摩尔折射率: 133.8052 cm^3
• 极化性: 51.755833 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -6.98
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5