ethyl 4-(7-chloro-3-{[N-cyclopropyl-1-(5-methylthiophen-2-yl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 456011
• 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)c1sc(cc1)C)C1CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1ccc(s1)C)C1CC1
• InChI: InChI=1S/C26H29ClN4O3S/c1-3-34-26(33)30-12-10-29(11-13-30)24-19(14-18-5-6-20(27)15-22(18)28-24)16-31(21-7-8-21)25(32)23-9-4-17(2)35-23/h4-6,9,14-15,21H,3,7-8,10-13,16H2,1-2H3
• InChIKey: OFBCNVKPSWKYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(7-chloro-3-{[N-cyclopropyl-1-(5-methylthiophen-2-yl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(7-chloro-3-{[N-cyclopropyl-1-(5-methylthiophen-2-yl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-[7-chloro-3-({cyclopropyl[(5-methyl-2-thienyl)carbonyl]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): 5.4841638
• LogD (pH = 7.4): 5.533662
• Log P: 5.534332
• 摩尔折射率: 138.8615 cm^3
• 极化性: 53.513973 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.19
• LOG S: -7.84
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5