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

• ChemBase编号: 828666
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C15H20N4O3/c1-5-12-17-18-13(22-12)8-19(6-2)15(21)11-7-9(3)10(4)16-14(11)20/h7H,5-6,8H2,1-4H3,(H,16,20)
• InChIKey: WAKUMIGRFJIBEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35056517
• LogD (pH = 7.4): -0.35065976
• Log P: -0.35056368
• 摩尔折射率: 84.5177 cm^3
• 极化性: 30.565691 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: 0.26
• LOG S: -2.95
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5