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

• ChemBase编号: 563020
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N5O3/c1-22(9-8-15-20-17(26-21-15)12-6-7-12)16(24)11-23-18(25)14-5-3-2-4-13(14)10-19-23/h2-5,10,12H,6-9,11H2,1H3
• InChIKey: VWSIRJBARHCZDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.643529
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6816435
• LogD (pH = 7.4): 1.6816435
• Log P: 1.6816435
• 摩尔折射率: 96.0531 cm^3
• 极化性: 34.905277 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: -0.37
• LOG S: -2.77
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6