6-methyl-2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 843707
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(noc1CN(C(=O)c1cc(=O)[nH]c(c1)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1cc(C)[nH]c(=O)c1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-3-9-23(19(25)15-10-13(2)20-16(24)11-15)12-17-21-18(22-26-17)14-7-5-4-6-8-14/h3-8,10-11H,1,9,12H2,2H3,(H,20,24)
• InChIKey: VVSHAGHGXDIWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-methyl-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1H-pyridine-4-carboxamide
• 别名: N-allyl-6-methyl-2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.966871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2590811
• LogD (pH = 7.4): 2.258976
• Log P: 2.2590837
• 摩尔折射率: 110.6087 cm^3
• 极化性: 36.940952 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.86
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6