N-methyl-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 769058
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: c1(C(=O)N(CCOc2ccccc2)C)c[nH]c(=O)cc1
• Canonical SMILES: CN(C(=O)c1ccc(=O)[nH]c1)CCOc1ccccc1
• InChI: InChI=1S/C15H16N2O3/c1-17(9-10-20-13-5-3-2-4-6-13)15(19)12-7-8-14(18)16-11-12/h2-8,11H,9-10H2,1H3,(H,16,18)
• InChIKey: YBHVFRLSRNSCNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-N-(2-phenoxyethyl)-1H-pyridine-3-carboxamide
• 别名: N-methyl-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73637116
• LogD (pH = 7.4): 0.73612493
• Log P: 0.7363749
• 摩尔折射率: 76.2123 cm^3
• 极化性: 28.791275 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.7
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5