3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 623206
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N2O2/c1-3-4-8-14-9-7-12-21(14)19(23)16-13-20(2)17-11-6-5-10-15(17)18(16)22/h5-7,9-11,13-14H,3-4,8,12H2,1-2H3
• InChIKey: PQVUJBWOQXYYEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-1-methylquinolin-4-one
• 别名: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1-methylquinolin-4(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.197436
• LogD (pH = 7.4): 3.1974404
• Log P: 3.1974404
• 摩尔折射率: 93.4378 cm^3
• 极化性: 34.72219 Å^3
• 极化表面积: 40.62 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: 2.59
• LOG S: -3.68
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4