N-methyl-N-(4-methyl-1-phenylpentyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 775024
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1c[nH]c(=O)cc1)N(C(CCC(C)C)c1ccccc1)C
• Canonical SMILES: CC(CCC(N(C(=O)c1ccc(=O)[nH]c1)C)c1ccccc1)C
• InChI: InChI=1S/C19H24N2O2/c1-14(2)9-11-17(15-7-5-4-6-8-15)21(3)19(23)16-10-12-18(22)20-13-16/h4-8,10,12-14,17H,9,11H2,1-3H3,(H,20,22)
• InChIKey: NUVWYALNGBDRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(4-methyl-1-phenylpentyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-(4-methyl-1-phenylpentyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-methyl-N-(4-methyl-1-phenylpentyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9320483
• LogD (pH = 7.4): 2.9318023
• Log P: 2.9320521
• 摩尔折射率: 92.9661 cm^3
• 极化性: 35.473385 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.93
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6