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

• ChemBase编号: 735511
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: c1(C(=O)N2C(C=CC2)CO)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: OCC1C=CCN1C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C17H16N2O3/c20-11-13-7-4-10-19(13)17(22)14-8-9-15(18-16(14)21)12-5-2-1-3-6-12/h1-9,13,20H,10-11H2,(H,18,21)
• InChIKey: MGDVGPSYMDGIBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.108877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2677651
• LogD (pH = 7.4): 0.26702347
• Log P: 0.26777482
• 摩尔折射率: 85.7304 cm^3
• 极化性: 31.512194 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.68
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3