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

• ChemBase编号: 504840
• 分子式: C25H28ClN5O3S
• 平均质量: 514.03952
• 单一同位素质量: 513.16013846
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)Cl)N2CCN(C(=O)OCC)CC2)C2CC2)nc(sc1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1csc(n1)C)C1CC1
• InChI: InChI=1S/C25H28ClN5O3S/c1-3-34-25(33)30-10-8-29(9-11-30)23-18(12-17-4-5-19(26)13-21(17)28-23)14-31(20-6-7-20)24(32)22-15-35-16(2)27-22/h4-5,12-13,15,20H,3,6-11,14H2,1-2H3
• InChIKey: DLMUNHLYXNNPSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(7-chloro-3-{[N-cyclopropyl-1-(2-methyl-1,3-thiazol-4-yl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(7-chloro-3-{[N-cyclopropyl-1-(2-methyl-1,3-thiazol-4-yl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-[7-chloro-3-({cyclopropyl[(2-methyl-1,3-thiazol-4-yl)carbonyl]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): 4.093127
• LogD (pH = 7.4): 4.1426272
• Log P: 4.1432977
• 摩尔折射率: 136.1924 cm^3
• 极化性: 52.655228 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: 4.13
• LOG S: -6.6
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5