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

• ChemBase编号: 414846
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: n1(nc(c2c(c1=O)cccc2)C)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C14H14N4O2S/c1-9-10-5-3-4-6-11(10)14(19)18(16-9)7-13-15-12(8-21-2)17-20-13/h3-6H,7-8H2,1-2H3
• InChIKey: SAWNICAJOCJQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)phthalazin-1-one
• 别名: 4-methyl-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): 1.887597
• LogD (pH = 7.4): 1.887597
• Log P: 1.887597
• 摩尔折射率: 82.5533 cm^3
• 极化性: 30.161299 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: 0.81
• LOG S: -2.1
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4