3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2,6-dimethylquinoline

• ChemBase编号: 579371
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C20H24N2O/c1-4-5-7-17-8-6-11-22(17)20(23)18-13-16-12-14(2)9-10-19(16)21-15(18)3/h6,8-10,12-13,17H,4-5,7,11H2,1-3H3
• InChIKey: JUFBDGJSLKNJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2,6-dimethylquinoline
• IUPAC传统名: 3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-2,6-dimethylquinoline
• 别名: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2,6-dimethylquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2423663
• LogD (pH = 7.4): 4.2574143
• Log P: 4.25761
• 摩尔折射率: 94.9782 cm^3
• 极化性: 37.118156 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.16
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4