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

• ChemBase编号: 835708
• 分子式: C24H29N3O5S
• 平均质量: 471.56916
• 单一同位素质量: 471.18279204
• SMILES: c1(c(CN(C(=O)c2sccc2)CCOC)cc2c(n1)cc(c(c2)OC)OC)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)c1cccs1)Cc1cc2cc(OC)c(cc2nc1N1CCOCC1)OC
• InChI: InChI=1S/C24H29N3O5S/c1-29-9-6-27(24(28)22-5-4-12-33-22)16-18-13-17-14-20(30-2)21(31-3)15-19(17)25-23(18)26-7-10-32-11-8-26/h4-5,12-15H,6-11,16H2,1-3H3
• InChIKey: QQNRLTSEEAQMIX-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)thiophene-2-carboxamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)thiophene-2-carboxamide
• 别名: N-{[6,7-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5637975
• LogD (pH = 7.4): 3.1699257
• Log P: 3.1879303
• 摩尔折射率: 128.1401 cm^3
• 极化性: 49.605827 Å^3
• 极化表面积: 73.36 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: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.76
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6