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

• ChemBase编号: 617051
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)C(CC)C)c(=O)[nH]c(cc1)C
• Canonical SMILES: CCC(N(C(=O)c1ccc([nH]c1=O)C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C20H22N2O2/c1-4-16(3)22(14-8-11-17-9-6-5-7-10-17)20(24)18-13-12-15(2)21-19(18)23/h5-7,9-10,12-13,16H,4,14H2,1-3H3,(H,21,23)
• InChIKey: SDSGHWUDDJIWTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7511
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9408073
• LogD (pH = 7.4): 2.9406383
• Log P: 2.9408097
• 摩尔折射率: 95.4902 cm^3
• 极化性: 36.21061 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: 1.97
• LOG S: -3.23
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6