5-chloro-N-(2-methylpropyl)-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 471474
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: c1(C(=O)N(CC(C)C)CC#Cc2ccccc2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CC(CN(C(=O)c1c[nH]c(=O)c(c1)Cl)CC#Cc1ccccc1)C
• InChI: InChI=1S/C19H19ClN2O2/c1-14(2)13-22(10-6-9-15-7-4-3-5-8-15)19(24)16-11-17(20)18(23)21-12-16/h3-5,7-8,11-12,14H,10,13H2,1-2H3,(H,21,23)
• InChIKey: KXGCCIPSNSNLTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(2-methylpropyl)-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-(2-methylpropyl)-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-isobutyl-6-oxo-N-(3-phenylprop-2-yn-1-yl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.24244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1956608
• LogD (pH = 7.4): 3.1902447
• Log P: 3.1957312
• 摩尔折射率: 94.4401 cm^3
• 极化性: 36.20873 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: 2.35
• LOG S: -3.71
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6