6-phenyl-3-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 346617
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(C(=O)N2C(C=CC2)CCC)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: CCCC1C=CCN1C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-2-7-15-10-6-13-21(15)19(23)16-11-12-17(20-18(16)22)14-8-4-3-5-9-14/h3-6,8-12,15H,2,7,13H2,1H3,(H,20,22)
• InChIKey: CTYBDBYBIWKUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-3-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-phenyl-3-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-1H-pyridin-2-one
• 别名: 6-phenyl-3-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.10891
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.281766
• LogD (pH = 7.4): 2.2810245
• Log P: 2.281776
• 摩尔折射率: 93.3117 cm^3
• 极化性: 34.575092 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.54
• LOG S: -3.62
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4