3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase编号: 552975
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NC(c2nc(no2)C)CC)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NC(c1onc(n1)C)CC
• InChI: InChI=1S/C16H23N5O4S/c1-4-10-17-26(23,24)13-8-6-12(7-9-13)19-16(22)20-14(5-2)15-18-11(3)21-25-15/h6-9,14,17H,4-5,10H2,1-3H3,(H2,19,20,22)
• InChIKey: SYEGNOXNVPMFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1-[4-(propylsulfamoyl)phenyl]urea
• 别名: 4-[({[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.195966
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2597256
• LogD (pH = 7.4): 2.2590992
• Log P: 2.2597337
• 摩尔折射率: 99.0196 cm^3
• 极化性: 37.401093 Å^3
• 极化表面积: 126.22 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: 3
• Log P: 2.2
• LOG S: -3.86
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 7