3-cyclopentyl-1-(4-sulfamoylphenyl)-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 594896
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(Cc2cscc2)C2CCCC2)cc1)N
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H21N3O3S2/c18-25(22,23)16-7-5-14(6-8-16)19-17(21)20(15-3-1-2-4-15)11-13-9-10-24-12-13/h5-10,12,15H,1-4,11H2,(H,19,21)(H2,18,22,23)
• InChIKey: MAEYLSYWZNZEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-(4-sulfamoylphenyl)-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-cyclopentyl-1-(4-sulfamoylphenyl)-3-(thiophen-3-ylmethyl)urea
• 别名: 4-({[cyclopentyl(3-thienylmethyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.246352
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7904036
• LogD (pH = 7.4): 2.7898626
• Log P: 2.7904105
• 摩尔折射率: 99.6806 cm^3
• 极化性: 38.385258 Å^3
• 极化表面积: 92.5 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.28
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5