N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 618815
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C22H22N2O3/c1-24(15-14-20(25)17-10-6-3-7-11-17)22(27)18-12-13-19(23-21(18)26)16-8-4-2-5-9-16/h2-13,20,25H,14-15H2,1H3,(H,23,26)
• InChIKey: ZJWHUDAZYMMZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.10922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6965072
• LogD (pH = 7.4): 1.6957662
• Log P: 1.696517
• 摩尔折射率: 106.8588 cm^3
• 极化性: 40.228573 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.43
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6