4-phenyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 649118
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)Cc1nc(no1)CCC
• Canonical SMILES: CCCc1noc(n1)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H18N4O2/c1-2-8-17-21-18(26-23-17)13-24-20(25)16-12-7-6-11-15(16)19(22-24)14-9-4-3-5-10-14/h3-7,9-12H,2,8,13H2,1H3
• InChIKey: UGBBAXPJVHRMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-phenyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]phthalazin-1-one
• 别名: 4-phenyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2484207
• LogD (pH = 7.4): 4.2484207
• Log P: 4.2484207
• 摩尔折射率: 99.4737 cm^3
• 极化性: 36.558716 Å^3
• 极化表面积: 71.59 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.27
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 5