4-ethanesulfonamido-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase编号: 519917
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1ccc(NS(=O)(=O)CC)cc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H22N4O4S/c1-5-25(22,23)19-13-8-6-12(7-9-13)16(21)20(4)10-14-17-15(11(2)3)24-18-14/h6-9,11,19H,5,10H2,1-4H3
• InChIKey: WXKTULDLQCGFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethanesulfonamido-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: 4-ethanesulfonamido-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide
• 别名: 4-[(ethylsulfonyl)amino]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.190563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6600065
• LogD (pH = 7.4): 1.653715
• Log P: 1.6600875
• 摩尔折射率: 94.8669 cm^3
• 极化性: 36.07731 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.47
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6