N-cyclopropyl-2,3-dimethoxy-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 532984
• 分子式: C27H26N2O3S
• 平均质量: 458.57194
• 单一同位素质量: 458.1664137
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N(Cc1c(nc2c(c1)ccc(c2)C)c1sccc1)C1CC1
• Canonical SMILES: COc1cccc(c1OC)C(=O)N(C1CC1)Cc1cc2ccc(cc2nc1c1cccs1)C
• InChI: InChI=1S/C27H26N2O3S/c1-17-9-10-18-15-19(25(28-22(18)14-17)24-8-5-13-33-24)16-29(20-11-12-20)27(30)21-6-4-7-23(31-2)26(21)32-3/h4-10,13-15,20H,11-12,16H2,1-3H3
• InChIKey: WGQQLMQABZMMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,3-dimethoxy-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-2,3-dimethoxy-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}benzamide
• 别名: N-cyclopropyl-2,3-dimethoxy-N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.6262445
• LogD (pH = 7.4): 5.6272206
• Log P: 5.627233
• 摩尔折射率: 130.2966 cm^3
• 极化性: 52.441677 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.11
• LOG S: -6.13
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5