3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-sulfamoylphenyl)urea

• ChemBase编号: 549182
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCc2nc(no2)C2CCCCC2)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C16H21N5O4S/c17-26(23,24)13-8-6-12(7-9-13)19-16(22)18-10-14-20-15(21-25-14)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,17,23,24)(H2,18,19,22)
• InChIKey: XGZTYIFNCPLVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-sulfamoylphenyl)urea
• IUPAC传统名: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-sulfamoylphenyl)urea
• 别名: 4-[({[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]amino}carbonyl)amino]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1393566
• LogD (pH = 7.4): 2.1388009
• Log P: 2.1393635
• 摩尔折射率: 97.0346 cm^3
• 极化性: 36.691124 Å^3
• 极化表面积: 140.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.247999

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.67
• LOG S: -3.39
• 极化表面积: 140.21 Å^2
• 可自由旋转的化学键: 5