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

• ChemBase编号: 537604
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H16N4O2S/c1-26-12-16-20-17(25-22-16)11-23-19(24)15-10-6-5-9-14(15)18(21-23)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
• InChIKey: XQVFZUGZGSUOCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7309365
• LogD (pH = 7.4): 3.7309365
• Log P: 3.7309365
• 摩尔折射率: 102.726 cm^3
• 极化性: 37.863117 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: 2.57
• LOG S: -4.05
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 5