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

• ChemBase编号: 529946
• 分子式: C13H17N5O4S
• 平均质量: 339.37018
• 单一同位素质量: 339.10012505
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)N(Cc2nnc(o2)C)C)ccc1)N
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C13H17N5O4S/c1-9-16-17-12(22-9)7-18(2)13(19)15-11-5-3-4-10(6-11)8-23(14,20)21/h3-6H,7-8H2,1-2H3,(H,15,19)(H2,14,20,21)
• InChIKey: VRFMPIHLUPPNOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.942952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4049276
• LogD (pH = 7.4): -1.4050364
• Log P: -1.4049262
• 摩尔折射率: 85.4423 cm^3
• 极化性: 31.961252 Å^3
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.08
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 5