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

• ChemBase编号: 845913
• 分子式: C25H28N2O
• 平均质量: 372.50262
• 单一同位素质量: 372.22016353
• SMILES: N(C(=O)C(C)C)(Cc1c(nc2c(c1)ccc(c2)C)c1cc(ccc1)C)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)C(C)C)C1CC1)c1cccc(c1)C
• InChI: InChI=1S/C25H28N2O/c1-16(2)25(28)27(22-10-11-22)15-21-14-19-9-8-18(4)13-23(19)26-24(21)20-7-5-6-17(3)12-20/h5-9,12-14,16,22H,10-11,15H2,1-4H3
• InChIKey: HDDKYMIXHKQHQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.056441
• LogD (pH = 7.4): 6.0680466
• Log P: 6.068197
• 摩尔折射率: 114.0524 cm^3
• 极化性: 46.788345 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: 4.84
• LOG S: -5.42
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4