[1-(6-ethyl-2-methylquinoline-4-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol

• ChemBase编号: 616812
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C18H20N2O2/c1-3-13-6-7-17-15(10-13)16(9-12(2)19-17)18(22)20-8-4-5-14(20)11-21/h4-7,9-10,14,21H,3,8,11H2,1-2H3
• InChIKey: ZISBPSGCLCGEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(6-ethyl-2-methylquinoline-4-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol
• IUPAC传统名: [1-(6-ethyl-2-methylquinoline-4-carbonyl)-2,5-dihydropyrrol-2-yl]methanol
• 别名: {1-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.052186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2389183
• LogD (pH = 7.4): 2.2435496
• Log P: 2.243609
• 摩尔折射率: 87.3969 cm^3
• 极化性: 34.013973 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.44
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3