6-methyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 705762
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CCC)cc(=O)[nH]c(c1)C
• Canonical SMILES: CCCN(C(=O)c1cc(C)[nH]c(=O)c1)CC#Cc1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-3-11-21(12-7-10-16-8-5-4-6-9-16)19(23)17-13-15(2)20-18(22)14-17/h4-6,8-9,13-14H,3,11-12H2,1-2H3,(H,20,22)
• InChIKey: TZBMSYCDWFLYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-6-oxo-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-pyridine-4-carboxamide
• 别名: 6-methyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966867
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3720434
• LogD (pH = 7.4): 2.371941
• Log P: 2.3720455
• 摩尔折射率: 90.9963 cm^3
• 极化性: 34.367508 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: 1.66
• LOG S: -2.87
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6