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

• ChemBase编号: 404621
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)c1c(Oc2ccccc2)cccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1Oc1ccccc1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H18N4O4S/c1-20(26(2,23)24)12-16-18-19-17(22)21(16)14-10-6-7-11-15(14)25-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,19,22)
• InChIKey: ZNZKGTRKPXUGEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.982836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4353628
• LogD (pH = 7.4): 1.4251443
• Log P: 1.4354949
• 摩尔折射率: 95.3819 cm^3
• 极化性: 37.55353 Å^3
• 极化表面积: 91.31 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: 1
• Log P: 2.36
• LOG S: -3.94
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 5