1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-(2,5-dihydroxy-2-methylpentyl)urea

• ChemBase编号: 774144
• 分子式: C14H17F5N2O3
• 平均质量: 356.288396
• 单一同位素质量: 356.11593351
• SMILES: c1(C(F)(F)F)c(cc(cc1F)NC(=O)NCC(O)(CCCO)C)F
• Canonical SMILES: OCCCC(CNC(=O)Nc1cc(F)c(c(c1)F)C(F)(F)F)(O)C
• InChI: InChI=1S/C14H17F5N2O3/c1-13(24,3-2-4-22)7-20-12(23)21-8-5-9(15)11(10(16)6-8)14(17,18)19/h5-6,22,24H,2-4,7H2,1H3,(H2,20,21,23)
• InChIKey: NXIPXSLDZPAMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-(2,5-dihydroxy-2-methylpentyl)urea
• IUPAC传统名: 1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-(2,5-dihydroxy-2-methylpentyl)urea
• 别名: N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-N'-(2,5-dihydroxy-2-methylpentyl)urea

理论计算性质

JChem

• Acid pKa: 12.574121
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.8018012
• LogD (pH = 7.4): 1.8017985
• Log P: 1.8018012
• 摩尔折射率: 77.3039 cm^3
• 极化性: 27.77098 Å^3
• 极化表面积: 81.59 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: 3
• 质子供体: 4
• Log P: 2.56
• LOG S: -3.98
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7