3-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-(methylsulfanyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 409316
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: n1(c(n[nH]c1=O)Cc1c(onc1C)C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1n1c(n[nH]c1=O)Cc1c(C)noc1C
• InChI: InChI=1S/C15H16N4O2S/c1-9-11(10(2)21-18-9)8-14-16-17-15(20)19(14)12-6-4-5-7-13(12)22-3/h4-7H,8H2,1-3H3,(H,17,20)
• InChIKey: MNYVGWUXTBGQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-(methylsulfanyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[2-(methylsulfanyl)phenyl]-2H-1,2,4-triazol-3-one
• 别名: 5-[(3,5-dimethylisoxazol-4-yl)methyl]-4-[2-(methylthio)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.225872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.479686
• LogD (pH = 7.4): 2.4738595
• Log P: 2.47981
• 摩尔折射率: 86.5039 cm^3
• 极化性: 32.19821 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.51
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4