3-tert-butyl-1-[4-(5-sulfamoylthiophen-2-yl)phenyl]urea

• ChemBase编号: 781256
• 分子式: C15H19N3O3S2
• 平均质量: 353.45966
• 单一同位素质量: 353.08678348
• SMILES: S(=O)(=O)(c1sc(cc1)c1ccc(NC(=O)NC(C)(C)C)cc1)N
• Canonical SMILES: O=C(NC(C)(C)C)Nc1ccc(cc1)c1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N3O3S2/c1-15(2,3)18-14(19)17-11-6-4-10(5-7-11)12-8-9-13(22-12)23(16,20)21/h4-9H,1-3H3,(H2,16,20,21)(H2,17,18,19)
• InChIKey: ZYMXDALKIRGHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-[4-(5-sulfamoylthiophen-2-yl)phenyl]urea
• IUPAC传统名: 3-tert-butyl-1-[4-(5-sulfamoylthiophen-2-yl)phenyl]urea
• 别名: 5-(4-{[(tert-butylamino)carbonyl]amino}phenyl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.953382
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.351311
• LogD (pH = 7.4): 2.3408508
• Log P: 2.3514464
• 摩尔折射率: 91.6439 cm^3
• 极化性: 36.788425 Å^3
• 极化表面积: 101.29 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: 3
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.7
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4