3-[2-(N-methylmethanesulfonamido)ethyl]-1-[4-(trifluoromethyl)phenyl]urea

• ChemBase编号: 579336
• 分子式: C12H16F3N3O3S
• 平均质量: 339.3339496
• 单一同位素质量: 339.08644705
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1ccc(C(F)(F)F)cc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3O3S/c1-18(22(2,20)21)8-7-16-11(19)17-10-5-3-9(4-6-10)12(13,14)15/h3-6H,7-8H2,1-2H3,(H2,16,17,19)
• InChIKey: IMKAHSQHYFPDOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(N-methylmethanesulfonamido)ethyl]-1-[4-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[2-(N-methylmethanesulfonamido)ethyl]-1-[4-(trifluoromethyl)phenyl]urea
• 别名: N-methyl-N-{2-[({[4-(trifluoromethyl)phenyl]amino}carbonyl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.535035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7195129
• LogD (pH = 7.4): 0.7195126
• Log P: 0.7195129
• 摩尔折射率: 76.3594 cm^3
• 极化性: 28.531832 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.42
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5