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

• ChemBase编号: 783739
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2nc(on2)C(C)C)C)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N(Cc1noc(n1)C(C)C)C)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O5S/c1-9(2)14-17-13(18-24-14)8-19(3)15(20)11-7-10(25(16,21)22)5-6-12(11)23-4/h5-7,9H,8H2,1-4H3,(H2,16,21,22)
• InChIKey: KXVNCJFPUGYPOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.231088
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1066276
• LogD (pH = 7.4): 1.1060499
• Log P: 1.106635
• 摩尔折射率: 91.9324 cm^3
• 极化性: 34.95247 Å^3
• 极化表面积: 128.62 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: 7
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.21
• 极化表面积: 128.62 Å^2
• 可自由旋转的化学键: 6