3-[2-(dimethylsulfamoyl)ethyl]-1-[3-methoxy-5-(trifluoromethyl)phenyl]urea

• ChemBase编号: 841560
• 分子式: C13H18F3N3O4S
• 平均质量: 369.3599296
• 单一同位素质量: 369.09701173
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1cc(C(F)(F)F)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCCS(=O)(=O)N(C)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3O4S/c1-19(2)24(21,22)5-4-17-12(20)18-10-6-9(13(14,15)16)7-11(8-10)23-3/h6-8H,4-5H2,1-3H3,(H2,17,18,20)
• InChIKey: SDJMVFQRHIFJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylsulfamoyl)ethyl]-1-[3-methoxy-5-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[2-(dimethylsulfamoyl)ethyl]-1-[3-methoxy-5-(trifluoromethyl)phenyl]urea
• 别名: 2-[({[3-methoxy-5-(trifluoromethyl)phenyl]amino}carbonyl)amino]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 12.941826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7140308
• LogD (pH = 7.4): 0.7140296
• Log P: 0.7140308
• 摩尔折射率: 82.9464 cm^3
• 极化性: 31.096565 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.52
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6