3-[(3-methyloxetan-3-yl)methyl]-1-(4-sulfamoylphenyl)urea

• ChemBase编号: 365047
• 分子式: C12H17N3O4S
• 平均质量: 299.34608
• 单一同位素质量: 299.09397704
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCC2(COC2)C)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)NCC1(C)COC1
• InChI: InChI=1S/C12H17N3O4S/c1-12(7-19-8-12)6-14-11(16)15-9-2-4-10(5-3-9)20(13,17)18/h2-5H,6-8H2,1H3,(H2,13,17,18)(H2,14,15,16)
• InChIKey: ROUKXDACGGMGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.248338
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.0704241
• LogD (pH = 7.4): -0.07096252
• Log P: -0.07041723
• 摩尔折射率: 74.8339 cm^3
• 极化性: 29.046057 Å^3
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.02
• LOG S: -2.71
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 4