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

• ChemBase编号: 392035
• 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(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Cn1ncc2c(c1=O)cccc2)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H19N5O3/c1-3-14-19-20-15(25-14)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: JVOAKTDGWYPZAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 33.7884 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
• Acid pKa: 15.535633
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2914456
• LogD (pH = 7.4): 0.29144564
• Log P: 0.29144564
• 摩尔折射率: 93.4558 cm^3

Provided by Chembridge

• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.42