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

• ChemBase编号: 600705
• 分子式: C12H16F3N3O4S
• 平均质量: 355.3333496
• 单一同位素质量: 355.08136167
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1c(OC(F)(F)F)cccc1)C)C
• Canonical SMILES: O=C(Nc1ccccc1OC(F)(F)F)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H16F3N3O4S/c1-18(23(2,20)21)8-7-16-11(19)17-9-5-3-4-6-10(9)22-12(13,14)15/h3-6H,7-8H2,1-2H3,(H2,16,17,19)
• InChIKey: CSHWPXMWVLOTAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.811821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2727758
• LogD (pH = 7.4): 1.27276
• Log P: 1.272776
• 摩尔折射率: 73.456 cm^3
• 极化性: 29.318949 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: 1.96
• LOG S: -3.46
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6