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

• ChemBase编号: 838314
• 分子式: C13H12N4O2S
• 平均质量: 288.32498
• 单一同位素质量: 288.06809664
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C13H12N4O2S/c1-20-8-11-15-12(19-16-11)7-17-13(18)10-5-3-2-4-9(10)6-14-17/h2-6H,7-8H2,1H3
• InChIKey: STFNPOGCAPGWNN-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)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)phthalazin-1-one
• 别名: 2-({3-[(methylthio)methyl]-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): 2.1239505
• LogD (pH = 7.4): 2.1239505
• Log P: 2.1239505
• 摩尔折射率: 78.7345 cm^3
• 极化性: 28.331047 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.11
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4