2,8-dimethyl-4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)quinoline

• ChemBase编号: 484590
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N1C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C19H22N2O/c1-4-7-15-9-6-11-21(15)19(22)17-12-14(3)20-18-13(2)8-5-10-16(17)18/h5-6,8-10,12,15H,4,7,11H2,1-3H3
• InChIKey: AUSKUXHSPNLLNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)quinoline
• IUPAC传统名: 2,8-dimethyl-4-(2-propyl-2,5-dihydropyrrole-1-carbonyl)quinoline
• 别名: 2,8-dimethyl-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.809365
• LogD (pH = 7.4): 3.8129947
• Log P: 3.8130412
• 摩尔折射率: 90.3772 cm^3
• 极化性: 35.274845 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.13
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3