2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 582856
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H17N5O3/c1-13-15-9-5-6-10-16(15)20(27)25(24-13)12-17(26)21-11-18-22-23-19(28-18)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,21,26)
• InChIKey: FYSFYKOPYOPNHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.252403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7572764
• LogD (pH = 7.4): 0.75727105
• Log P: 0.7572765
• 摩尔折射率: 113.6633 cm^3
• 极化性: 38.564518 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.37
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 5