1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[2-(2-hydroxyethoxy)ethyl]urea

• ChemBase编号: 643281
• 分子式: C13H22N4O5S
• 平均质量: 346.40258
• 单一同位素质量: 346.13109082
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCOCCO)ccc1)N(C)C
• Canonical SMILES: OCCOCCNC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H22N4O5S/c1-17(2)23(20,21)16-12-5-3-4-11(10-12)15-13(19)14-6-8-22-9-7-18/h3-5,10,16,18H,6-9H2,1-2H3,(H2,14,15,19)
• InChIKey: DQBKXJGMXHROKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.729064
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.2715573
• LogD (pH = 7.4): -1.2717344
• Log P: -1.2715539
• 摩尔折射率: 87.0815 cm^3
• 极化性: 33.81269 Å^3
• 极化表面积: 120.0 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: 5
• 质子供体: 4
• Log P: -0.68
• LOG S: -2.46
• 极化表面积: 120.0 Å^2
• 可自由旋转的化学键: 7