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

• ChemBase编号: 499931
• 分子式: C13H16N4O6S
• 平均质量: 356.35434
• 单一同位素质量: 356.07905525
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCOc2nonc2C)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)NCCOc1nonc1C)S(=O)(=O)N
• InChI: InChI=1S/C13H16N4O6S/c1-8-13(17-23-16-8)22-6-5-15-12(18)10-7-9(24(14,19)20)3-4-11(10)21-2/h3-4,7H,5-6H2,1-2H3,(H,15,18)(H2,14,19,20)
• InChIKey: KRTYUMFKYHRGBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.233407
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5453629
• LogD (pH = 7.4): -0.54591995
• Log P: -0.54535574
• 摩尔折射率: 84.482 cm^3
• 极化性: 32.06733 Å^3
• 极化表面积: 146.64 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: 8
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.17
• 极化表面积: 146.64 Å^2
• 可自由旋转的化学键: 7