N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5,6-dimethyl-2-oxo-N-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 621185
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)C(C)C)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1cc(C)c([nH]c1=O)C)C(C)C
• InChI: InChI=1S/C16H22N4O3/c1-6-13-18-19-14(23-13)8-20(9(2)3)16(22)12-7-10(4)11(5)17-15(12)21/h7,9H,6,8H2,1-5H3,(H,17,21)
• InChIKey: JXRVVFZVFNCHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5,6-dimethyl-2-oxo-N-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.002418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06600972
• LogD (pH = 7.4): 0.065915234
• Log P: 0.06601134
• 摩尔折射率: 88.9365 cm^3
• 极化性: 32.396507 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.04
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5