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

• ChemBase编号: 832429
• 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)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Cn1ncc2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H17N5O3/c1-3-13-18-19-14(24-13)9-20(2)15(22)10-21-16(23)12-7-5-4-6-11(12)8-17-21/h4-8H,3,9-10H2,1-2H3
• InChIKey: NOTCSENOUKECRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.56572
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.06536234
• LogD (pH = 7.4): -0.06536231
• Log P: -0.06536231
• 摩尔折射率: 88.7072 cm^3
• 极化性: 31.960041 Å^3
• 极化表面积: 91.9 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: 0
• Log P: 0.31
• LOG S: -3.16
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5