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

• ChemBase编号: 606086
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S(=O)(=O)(NCc1nc(on1)C)c1cc(C(=O)NC(COC)C)ccc1
• Canonical SMILES: COCC(NC(=O)c1cccc(c1)S(=O)(=O)NCc1noc(n1)C)C
• InChI: InChI=1S/C15H20N4O5S/c1-10(9-23-3)17-15(20)12-5-4-6-13(7-12)25(21,22)16-8-14-18-11(2)24-19-14/h4-7,10,16H,8-9H2,1-3H3,(H,17,20)
• InChIKey: ODHQXSLUDBLOEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-3-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-3-{[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl}benzamide
• 别名: N-(2-methoxy-1-methylethyl)-3-({[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.25

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.858923
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4084989
• LogD (pH = 7.4): 0.40713942
• Log P: 0.40851638
• 摩尔折射率: 91.7301 cm^3
• 极化性: 34.96633 Å^3
• 极化表面积: 123.42 Å^2