4-[(cyclopropylmethyl)sulfamoyl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylbenzamide

• ChemBase编号: 580205
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(NCC1CC1)c1ccc(C(=O)N(Cc2nnc(o2)CC)C)cc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1ccc(cc1)S(=O)(=O)NCC1CC1)C
• InChI: InChI=1S/C17H22N4O4S/c1-3-15-19-20-16(25-15)11-21(2)17(22)13-6-8-14(9-7-13)26(23,24)18-10-12-4-5-12/h6-9,12,18H,3-5,10-11H2,1-2H3
• InChIKey: XCNILSBIGZXCIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.889759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48418647
• LogD (pH = 7.4): 0.48295867
• Log P: 0.48420224
• 摩尔折射率: 97.8592 cm^3
• 极化性: 37.164146 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.61
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7