3-(2-methoxyethyl)-1-(2-methyl-5-sulfamoylphenyl)-3-(1,3-thiazol-2-ylmethyl)urea

• ChemBase编号: 856646
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2nccs2)CCOC)c(cc1)C)N
• Canonical SMILES: COCCN(C(=O)Nc1cc(ccc1C)S(=O)(=O)N)Cc1nccs1
• InChI: InChI=1S/C15H20N4O4S2/c1-11-3-4-12(25(16,21)22)9-13(11)18-15(20)19(6-7-23-2)10-14-17-5-8-24-14/h3-5,8-9H,6-7,10H2,1-2H3,(H,18,20)(H2,16,21,22)
• InChIKey: LKMWNQQIPKHQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(2-methyl-5-sulfamoylphenyl)-3-(1,3-thiazol-2-ylmethyl)urea
• IUPAC传统名: 3-(2-methoxyethyl)-1-(2-methyl-5-sulfamoylphenyl)-3-(1,3-thiazol-2-ylmethyl)urea
• 别名: 3-({[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]carbonyl}amino)-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.315162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8534727
• LogD (pH = 7.4): 0.8532018
• Log P: 0.8536718
• 摩尔折射率: 96.7817 cm^3
• 极化性: 37.09845 Å^3
• 极化表面积: 114.62 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: 2
• Log P: 0.65
• LOG S: -2.56
• 极化表面积: 114.62 Å^2
• 可自由旋转的化学键: 7