2-methyl-N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 670332
• 分子式: C27H32N2O2
• 平均质量: 416.55518
• 单一同位素质量: 416.24637827
• SMILES: c1(nc2c(cc1CN(C(=O)C(C)C)CC1OCCC1)cc(cc2)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1ccccc1C)CN(C(=O)C(C)C)CC1CCCO1
• InChI: InChI=1S/C27H32N2O2/c1-18(2)27(30)29(17-23-9-7-13-31-23)16-22-15-21-14-19(3)11-12-25(21)28-26(22)24-10-6-5-8-20(24)4/h5-6,8,10-12,14-15,18,23H,7,9,13,16-17H2,1-4H3
• InChIKey: XOEOULNMGKSZNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 2-methyl-N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 2-methyl-N-{[6-methyl-2-(2-methylphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.017286
• LogD (pH = 7.4): 6.0211716
• Log P: 6.021221
• 摩尔折射率: 125.0959 cm^3
• 极化性: 51.1143 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 5.09
• LOG S: -5.11
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5