N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 832567
• 分子式: C24H30N4O5S
• 平均质量: 486.5838
• 单一同位素质量: 486.19369108
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cc(c(c2)OC)OC)N1CCOCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C)Cc1cc2cc(OC)c(cc2nc1N1CCOCC1)OC
• InChI: InChI=1S/C24H30N4O5S/c1-16-25-20(15-34-16)24(29)28(5-8-30-2)14-18-11-17-12-21(31-3)22(32-4)13-19(17)26-23(18)27-6-9-33-10-7-27/h11-13,15H,5-10,14H2,1-4H3
• InChIKey: AOJDPOIESCIQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[6,7-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.818623
• LogD (pH = 7.4): 2.4247522
• Log P: 2.4427567
• 摩尔折射率: 130.5273 cm^3
• 极化性: 50.503838 Å^3
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.02
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 6