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

• ChemBase编号: 630401
• 分子式: C24H26ClN5O3S
• 平均质量: 500.01294
• 单一同位素质量: 499.1444884
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N1CCN(C(=O)OCC)CC1)CN(C(=O)c1scnc1)C1CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1scnc1)C1CC1
• InChI: InChI=1S/C24H26ClN5O3S/c1-2-33-24(32)29-9-7-28(8-10-29)22-17(11-16-3-4-18(25)12-20(16)27-22)14-30(19-5-6-19)23(31)21-13-26-15-34-21/h3-4,11-13,15,19H,2,5-10,14H2,1H3
• InChIKey: FTNIUHDETAJLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{7-chloro-3-[(N-cyclopropyl-1-1,3-thiazol-5-ylformamido)methyl]quinolin-2-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{7-chloro-3-[(N-cyclopropyl-1-1,3-thiazol-5-ylformamido)methyl]quinolin-2-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(7-chloro-3-{[cyclopropyl(1,3-thiazol-5-ylcarbonyl)amino]methyl}-2-quinolinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7166495
• LogD (pH = 7.4): 3.7661517
• Log P: 3.7668219
• 摩尔折射率: 131.9078 cm^3
• 极化性: 50.90467 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -6.22
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5