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

• ChemBase编号: 621451
• 分子式: C28H30N2O3S
• 平均质量: 474.6144
• 单一同位素质量: 474.19771383
• SMILES: n1c(c(CN(C(=O)c2sc(cc2)C)CCCOC)cc2c1cc(cc2)OC)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)c1ccc(s1)C)Cc1cc2ccc(cc2nc1c1ccccc1C)OC
• InChI: InChI=1S/C28H30N2O3S/c1-19-8-5-6-9-24(19)27-22(16-21-11-12-23(33-4)17-25(21)29-27)18-30(14-7-15-32-3)28(31)26-13-10-20(2)34-26/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3
• InChIKey: OBYHHDUWIJXSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
• 别名: N-{[7-methoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}-N-(3-methoxypropyl)-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): 6.107219
• LogD (pH = 7.4): 6.1138334
• Log P: 6.1139183
• 摩尔折射率: 137.5874 cm^3
• 极化性: 54.95422 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.7
• LOG S: -5.91
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7