1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase编号: 717749
• 分子式: C14H17F4N3O3S
• 平均质量: 383.3616928
• 单一同位素质量: 383.0926753
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: O=C(Nc1cccc(c1F)C(F)(F)F)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H17F4N3O3S/c15-12-10(14(16,17)18)4-3-5-11(12)20-13(22)19-6-9-25(23,24)21-7-1-2-8-21/h3-5H,1-2,6-9H2,(H2,19,20,22)
• InChIKey: YEHHKDCERIYWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC传统名: 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• 别名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.431993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4202011
• LogD (pH = 7.4): 1.4201632
• Log P: 1.4202015
• 摩尔折射率: 84.2406 cm^3
• 极化性: 31.30376 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: 2.81
• LOG S: -4.39
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5