N-{[4-(dimethyl-1,2-oxazol-4-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 641782
• 分子式: C10H15N5O4S
• 平均质量: 301.3222
• 单一同位素质量: 301.08447499
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)c1c(onc1C)C
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C10H15N5O4S/c1-6-9(7(2)19-13-6)15-8(11-12-10(15)16)5-14(3)20(4,17)18/h5H2,1-4H3,(H,12,16)
• InChIKey: LZOBICSTSJVKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethyl-1,2-oxazol-4-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[4-(dimethyl-1,2-oxazol-4-yl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-{[4-(3,5-dimethylisoxazol-4-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.977726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3694596
• LogD (pH = 7.4): -1.379787
• Log P: -1.3693154
• 摩尔折射率: 70.3243 cm^3
• 极化性: 26.954098 Å^3
• 极化表面积: 108.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.22
• LOG S: -1.66
• 极化表面积: 114.09 Å^2
• 可自由旋转的化学键: 3