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

• ChemBase编号: 724361
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CCNC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N5O3/c1-2-15-19-13(20-24-15)7-8-17-14(22)10-21-16(23)12-6-4-3-5-11(12)9-18-21/h3-6,9H,2,7-8,10H2,1H3,(H,17,22)
• InChIKey: BYICVTOMNCKIST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.420425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3798294
• LogD (pH = 7.4): 1.3798294
• Log P: 1.3798294
• 摩尔折射率: 88.3841 cm^3
• 极化性: 31.960974 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.79
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 6