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

• ChemBase编号: 754811
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(Cc1nc(on1)C)C(C)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1c(C)cc(n(c1=O)C)C)C(C)C
• InChI: InChI=1S/C16H22N4O3/c1-9(2)20(8-13-17-12(5)23-18-13)16(22)14-10(3)7-11(4)19(6)15(14)21/h7,9H,8H2,1-6H3
• InChIKey: MXJWZNCDZNXIPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.02945
• LogD (pH = 7.4): 1.0294507
• Log P: 1.0294507
• 摩尔折射率: 89.0805 cm^3
• 极化性: 32.396847 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.07
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4