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

• ChemBase编号: 776594
• 分子式: C13H11N5O3
• 平均质量: 285.25814
• 单一同位素质量: 285.08618924
• SMILES: c1(nc(Cn2c(=O)c3c(cn2)cccc3)on1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C13H11N5O3/c1-14-12(19)11-16-10(21-17-11)7-18-13(20)9-5-3-2-4-8(9)6-15-18/h2-6H,7H2,1H3,(H,14,19)
• InChIKey: NDMZUGMJQWDXDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.632994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77187026
• LogD (pH = 7.4): 0.771868
• Log P: 0.7718703
• 摩尔折射率: 75.2659 cm^3
• 极化性: 26.371601 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.37
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 3