3-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-[2-(methylsulfamoyl)phenyl]urea

• ChemBase编号: 770271
• 分子式: C16H21N3O4S2
• 平均质量: 383.48564
• 单一同位素质量: 383.09734817
• SMILES: S(=O)(=O)(c1c(NC(=O)NCC(Cc2cscc2)CO)cccc1)NC
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)Nc1ccccc1S(=O)(=O)NC
• InChI: InChI=1S/C16H21N3O4S2/c1-17-25(22,23)15-5-3-2-4-14(15)19-16(21)18-9-13(10-20)8-12-6-7-24-11-12/h2-7,11,13,17,20H,8-10H2,1H3,(H2,18,19,21)
• InChIKey: VVZFWPNJWMIUCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-[2-(methylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-[2-(methylsulfamoyl)phenyl]urea
• 别名: 2-[({[3-hydroxy-2-(3-thienylmethyl)propyl]amino}carbonyl)amino]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.718571
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.1387662
• LogD (pH = 7.4): 1.1369443
• Log P: 1.1387894
• 摩尔折射率: 98.9249 cm^3
• 极化性: 37.932674 Å^3
• 极化表面积: 107.53 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: 4
• 质子供体: 4
• Log P: 2.37
• LOG S: -4.02
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 7