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

• ChemBase编号: 844310
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)Cn1ncc2c(c1=O)cccc2)Cc1onc(n1)CC
• InChI: InChI=1S/C17H19N5O3/c1-3-14-19-15(25-20-14)10-21(4-2)16(23)11-22-17(24)13-8-6-5-7-12(13)9-18-22/h5-9H,3-4,10-11H2,1-2H3
• InChIKey: CWJBUPWHIVDCRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.535489
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.77442
• LogD (pH = 7.4): 1.77442
• Log P: 1.77442
• 摩尔折射率: 93.33 cm^3
• 极化性: 33.788116 Å^3
• 极化表面积: 91.9 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: 0
• Log P: 0.85
• LOG S: -2.42
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6