1-methyl-2-phenyl-5-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrrole

• ChemBase编号: 364285
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C19H22N2O/c1-3-8-16-11-7-14-21(16)19(22)18-13-12-17(20(18)2)15-9-5-4-6-10-15/h4-7,9-13,16H,3,8,14H2,1-2H3
• InChIKey: JSWGMEGJVCMEBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8013828
• LogD (pH = 7.4): 3.8013828
• Log P: 3.8013828
• 摩尔折射率: 91.3699 cm^3
• 极化性: 35.550236 Å^3
• 极化表面积: 25.24 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: 1
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.72
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4