N-cyclopropyl-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 366762
• 分子式: C26H24N2OS
• 平均质量: 412.54656
• 单一同位素质量: 412.1609344
• SMILES: N(C(=O)c1sccc1)(Cc1c(nc2c(c1)ccc(c2)C)c1cc(ccc1)C)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccs1)C1CC1)c1cccc(c1)C
• InChI: InChI=1S/C26H24N2OS/c1-17-5-3-6-20(13-17)25-21(15-19-9-8-18(2)14-23(19)27-25)16-28(22-10-11-22)26(29)24-7-4-12-30-24/h3-9,12-15,22H,10-11,16H2,1-2H3
• InChIKey: IZACMXVTMAKTRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.579976
• LogD (pH = 7.4): 6.5915804
• Log P: 6.5917306
• 摩尔折射率: 122.4114 cm^3
• 极化性: 49.231167 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.6
• LOG S: -5.87
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5