N-methyl-5-{[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 642809
• 分子式: C16H16N6O4
• 平均质量: 356.33604
• 单一同位素质量: 356.12330302
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc(no1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C16H16N6O4/c1-9-10-5-3-4-6-11(10)16(25)22(20-9)8-12(23)18-7-13-19-14(21-26-13)15(24)17-2/h3-6H,7-8H2,1-2H3,(H,17,24)(H,18,23)
• InChIKey: NLRQIPTWIQIIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[2-(4-methyl-1-oxophthalazin-2-yl)acetamido]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-({[(4-methyl-1-oxo-2(1H)-phthalazinyl)acetyl]amino}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.751493
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4966298
• LogD (pH = 7.4): -0.49664727
• Log P: -0.4966296
• 摩尔折射率: 91.8882 cm^3
• 极化性: 33.14491 Å^3
• 极化表面积: 129.79 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: 7
• 质子供体: 2
• Log P: -1.22
• LOG S: -2.07
• 极化表面积: 132.01 Å^2
• 可自由旋转的化学键: 5