N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 835489
• 分子式: C25H31N3O5S
• 平均质量: 485.59574
• 单一同位素质量: 485.19844211
• SMILES: c1(c(CN(C(=O)c2sc(cc2)C)CCOC)cc2c(n1)cc(c(c2)OC)OC)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(s1)C)Cc1cc2cc(OC)c(cc2nc1N1CCOCC1)OC
• InChI: InChI=1S/C25H31N3O5S/c1-17-5-6-23(34-17)25(29)28(7-10-30-2)16-19-13-18-14-21(31-3)22(32-4)15-20(18)26-24(19)27-8-11-33-12-9-27/h5-6,13-15H,7-12,16H2,1-4H3
• InChIKey: BBTNYPKJSRGYNT-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)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-5-methylthiophene-2-carboxamide
• 别名: N-{[6,7-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2096581
• LogD (pH = 7.4): 3.8157864
• Log P: 3.833791
• 摩尔折射率: 133.1964 cm^3
• 极化性: 51.364353 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: 4.11
• LOG S: -4.17
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6