2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[2-(ethylsulfanyl)ethyl]acetamide

• ChemBase编号: 634003
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCSCC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCSCCNC(=O)Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H20N4O4S/c1-3-25-7-6-17-15(21)9-19-16(22)20(11(2)18-19)12-4-5-13-14(8-12)24-10-23-13/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,21)
• InChIKey: OZQMHTZCSUQGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[2-(ethylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-(ethylsulfanyl)ethyl]acetamide
• 别名: 2-[4-(1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[2-(ethylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.683533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1088015
• LogD (pH = 7.4): 1.1088015
• Log P: 1.1088015
• 摩尔折射率: 93.2307 cm^3
• 极化性: 36.04678 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.0
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7