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

• ChemBase编号: 668892
• 分子式: C16H21N3O4S2
• 平均质量: 383.48564
• 单一同位素质量: 383.09734817
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)NCC(Cc2sccc2)CO)ccc1)N
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C16H21N3O4S2/c17-25(22,23)11-12-3-1-4-14(7-12)19-16(21)18-9-13(10-20)8-15-5-2-6-24-15/h1-7,13,20H,8-11H2,(H2,17,22,23)(H2,18,19,21)
• InChIKey: ULMYNRMAUXYOPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.943965
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.8096876
• LogD (pH = 7.4): 0.8095791
• Log P: 0.80968904
• 摩尔折射率: 98.5537 cm^3
• 极化性: 37.96455 Å^3
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.99
• LOG S: -2.84
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 8