1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(furan-2-ylmethyl)-3-(2-hydroxyethyl)urea

• ChemBase编号: 835408
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2occc2)CCO)ccc1)N(C)C
• Canonical SMILES: OCCN(C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C)Cc1ccco1
• InChI: InChI=1S/C16H22N4O5S/c1-19(2)26(23,24)18-14-6-3-5-13(11-14)17-16(22)20(8-9-21)12-15-7-4-10-25-15/h3-7,10-11,18,21H,8-9,12H2,1-2H3,(H,17,22)
• InChIKey: ZKUZMVIJRAZUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(furan-2-ylmethyl)-3-(2-hydroxyethyl)urea
• IUPAC传统名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-(furan-2-ylmethyl)-3-(2-hydroxyethyl)urea
• 别名: N'-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N-(2-furylmethyl)-N-(2-hydroxyethyl)urea

理论计算性质

JChem

• Acid pKa: 10.727769
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.21618606
• LogD (pH = 7.4): -0.21636358
• Log P: -0.21618256
• 摩尔折射率: 97.9382 cm^3
• 极化性: 37.713448 Å^3
• 极化表面积: 115.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.57
• 极化表面积: 115.12 Å^2
• 可自由旋转的化学键: 6