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

• ChemBase编号: 738454
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H18N4O3/c1-26-12-11-17-21-18(27-23-17)13-24-20(25)16-10-6-5-9-15(16)19(22-24)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
• InChIKey: VIDPYZGXDMCGLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.140422
• LogD (pH = 7.4): 3.1404223
• Log P: 3.1404223
• 摩尔折射率: 101.3986 cm^3
• 极化性: 37.26939 Å^3
• 极化表面积: 80.82 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: 1.93
• LOG S: -3.49
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6