N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 372935
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1csc(n1)C)Cc1ccco1)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C26H28N4O4S/c1-17-27-21(16-35-17)26(31)30(15-19-7-6-12-34-19)14-18-13-20-22(32-2)8-9-23(33-3)24(20)28-25(18)29-10-4-5-11-29/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3
• InChIKey: MUMMPLLLMZQANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8749146
• LogD (pH = 7.4): 3.8984413
• Log P: 3.8987498
• 摩尔折射率: 134.9538 cm^3
• 极化性: 51.878212 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.55
• LOG S: -5.21
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6