N-(2-methoxyethyl)-5-methyl-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 580014
• 分子式: C24H29N3O3S2
• 平均质量: 471.63536
• 单一同位素质量: 471.1650338
• SMILES: c1(c(CN(C(=O)c2sc(cc2)C)CCOC)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(s1)C)Cc1cc2ccc(cc2nc1N1CCOCC1)SC
• InChI: InChI=1S/C24H29N3O3S2/c1-17-4-7-22(32-17)24(28)27(8-11-29-2)16-19-14-18-5-6-20(31-3)15-21(18)25-23(19)26-9-12-30-13-10-26/h4-7,14-15H,8-13,16H2,1-3H3
• InChIKey: NQZVRDJPKOMHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6472077
• LogD (pH = 7.4): 4.775435
• Log P: 4.777351
• 摩尔折射率: 133.0289 cm^3
• 极化性: 51.198 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.22
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6