[1-(2,6,8-trimethylquinoline-4-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol

• ChemBase编号: 655789
• 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)c(cc(c2)C)C)N1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C18H20N2O2/c1-11-7-12(2)17-15(8-11)16(9-13(3)19-17)18(22)20-6-4-5-14(20)10-21/h4-5,7-9,14,21H,6,10H2,1-3H3
• InChIKey: GANONDUUVWJGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,6,8-trimethylquinoline-4-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol
• IUPAC传统名: [1-(2,6,8-trimethylquinoline-4-carbonyl)-2,5-dihydropyrrol-2-yl]methanol
• 别名: {1-[(2,6,8-trimethyl-4-quinolinyl)carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.052186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3076773
• LogD (pH = 7.4): 2.312401
• Log P: 2.3124616
• 摩尔折射率: 87.8371 cm^3
• 极化性: 33.93598 Å^3
• 极化表面积: 53.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.38
• 极化表面积: 53.43 Å^2