N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 696279
• 分子式: C27H28N2O3S
• 平均质量: 460.58782
• 单一同位素质量: 460.18206377
• SMILES: n1c(c(CN(C(=O)c2sc(cc2)C)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(s1)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C27H28N2O3S/c1-18-6-5-7-21(14-18)26-22(15-20-9-10-23(32-4)16-24(20)28-26)17-29(12-13-31-3)27(30)25-11-8-19(2)33-25/h5-11,14-16H,12-13,17H2,1-4H3
• InChIKey: WFZDLHKNTYCUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-5-methylthiophene-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.0426702
• LogD (pH = 7.4): 6.0538144
• Log P: 6.0539584
• 摩尔折射率: 132.722 cm^3
• 极化性: 53.10879 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.71
• LOG S: -5.37
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6