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

• ChemBase编号: 447840
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1nc(no1)C(C)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C18H21N5O3/c1-11(2)17-20-16(26-22-17)8-9-19-15(24)10-23-18(25)14-7-5-4-6-13(14)12(3)21-23/h4-7,11H,8-10H2,1-3H3,(H,19,24)
• InChIKey: FUKJVJLORVBSBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5578985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6801374
• LogD (pH = 7.4): 1.6801374
• Log P: 1.6801375
• 摩尔折射率: 96.7774 cm^3
• 极化性: 35.61789 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: 0.09
• LOG S: -3.18
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 6