1-ethyl-N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 857445
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(cc(=O)n(cc1)CC)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C18H22N2O3/c1-3-20-12-9-15(13-17(20)22)18(23)19(2)11-10-16(21)14-7-5-4-6-8-14/h4-9,12-13,16,21H,3,10-11H2,1-2H3
• InChIKey: MFOJYKOOOZTKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82690644
• LogD (pH = 7.4): 0.82690716
• Log P: 0.8269072
• 摩尔折射率: 90.7459 cm^3
• 极化性: 34.24731 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.54
• LOG S: -1.95
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 6