N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 783384
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H19N5O4/c1-11-12-5-3-4-6-13(12)17(24)22(20-11)9-15(23)18-8-7-16-19-14(10-25-2)21-26-16/h3-6H,7-10H2,1-2H3,(H,18,23)
• InChIKey: SLFRQCILIPHRCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418421
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2649362
• LogD (pH = 7.4): 0.26493618
• Log P: 0.2649362
• 摩尔折射率: 94.0294 cm^3
• 极化性: 34.598442 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.3
• 极化表面积: 112.14 Å^2
• 可自由旋转的化学键: 7