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

• ChemBase编号: 432891
• 分子式: C27H26N2OS
• 平均质量: 426.57314
• 单一同位素质量: 426.17658446
• SMILES: n1c(c(CN(C(=O)Cc2cscc2)C2CC2)cc2c1cc(cc2)C)c1cc(ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)Cc1cscc1)C1CC1)c1cccc(c1)C
• InChI: InChI=1S/C27H26N2OS/c1-18-4-3-5-22(12-18)27-23(15-21-7-6-19(2)13-25(21)28-27)16-29(24-8-9-24)26(30)14-20-10-11-31-17-20/h3-7,10-13,15,17,24H,8-9,14,16H2,1-2H3
• InChIKey: GATRYIUWCRAEAL-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}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-cyclopropyl-N-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.4277005
• LogD (pH = 7.4): 6.4393063
• Log P: 6.4394565
• 摩尔折射率: 126.6787 cm^3
• 极化性: 51.2847 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.21
• LOG S: -6.9
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6