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

• ChemBase编号: 645449
• 分子式: C15H18N4O5S
• 平均质量: 366.39222
• 单一同位素质量: 366.0997907
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CC2)cc1)NCCOc1nonc1C
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCOc1nonc1C)NC1CC1
• InChI: InChI=1S/C15H18N4O5S/c1-10-15(19-24-18-10)23-9-8-16-25(21,22)13-6-2-11(3-7-13)14(20)17-12-4-5-12/h2-3,6-7,12,16H,4-5,8-9H2,1H3,(H,17,20)
• InChIKey: PRZCQQIXWPNMOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.890819
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.30154037
• LogD (pH = 7.4): 0.30031562
• Log P: 0.30155614
• 摩尔折射率: 90.1267 cm^3
• 极化性: 34.25503 Å^3
• 极化表面积: 123.42 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: 2
• Log P: 0.82
• LOG S: -2.57
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 7