N-ethyl-4-methanesulfonyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 547561
• 分子式: C15H19N3O5S
• 平均质量: 353.39346
• 单一同位素质量: 353.10454172
• SMILES: n1c(onc1COC)CN(C(=O)c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1ccc(cc1)S(=O)(=O)C)CC
• InChI: InChI=1S/C15H19N3O5S/c1-4-18(9-14-16-13(10-22-2)17-23-14)15(19)11-5-7-12(8-6-11)24(3,20)21/h5-8H,4,9-10H2,1-3H3
• InChIKey: HDLFFPBHKCXQJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methanesulfonyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: N-ethyl-4-methanesulfonyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 19.669548
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.42355287
• LogD (pH = 7.4): 0.4235529
• Log P: 0.4235529
• 摩尔折射率: 89.3155 cm^3
• 极化性: 33.87614 Å^3
• 极化表面积: 102.6 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: 7
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.43
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 7