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

• ChemBase编号: 562483
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N5O4/c1-23-9-14-18-12(19-24-14)7-16-13(21)8-20-15(22)11-5-3-2-4-10(11)6-17-20/h2-6H,7-9H2,1H3,(H,16,21)
• InChIKey: IJNUGIIPBYTPTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.912354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31050918
• LogD (pH = 7.4): 0.3104971
• Log P: 0.31050932
• 摩尔折射率: 85.5112 cm^3
• 极化性: 30.950737 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.33
• 极化表面积: 112.14 Å^2
• 可自由旋转的化学键: 6