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

• ChemBase编号: 487944
• 分子式: C26H29ClN4O3S
• 平均质量: 513.05146
• 单一同位素质量: 512.16488949
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N1CCN(C(=O)OCC)CC1)CN(C(=O)Cc1cscc1)C1CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)Cc1cscc1)C1CC1
• InChI: InChI=1S/C26H29ClN4O3S/c1-2-34-26(33)30-10-8-29(9-11-30)25-20(14-19-3-4-21(27)15-23(19)28-25)16-31(22-5-6-22)24(32)13-18-7-12-35-17-18/h3-4,7,12,14-15,17,22H,2,5-6,8-11,13,16H2,1H3
• InChIKey: GATVRFWWUMTZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(7-chloro-3-{[N-cyclopropyl-2-(thiophen-3-yl)acetamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(7-chloro-3-{[N-cyclopropyl-2-(thiophen-3-yl)acetamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(7-chloro-3-{[cyclopropyl(3-thienylacetyl)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): 4.6860204
• LogD (pH = 7.4): 4.7355266
• Log P: 4.736197
• 摩尔折射率: 138.0725 cm^3
• 极化性: 53.78648 Å^3
• 极化表面积: 65.98 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: 4.3
• LOG S: -7.53
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6