1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea

• ChemBase编号: 840125
• 分子式: C15H15F4N3O2
• 平均质量: 345.2921128
• 单一同位素质量: 345.11003962
• SMILES: c1(C(F)(F)F)c(NC(=O)NCc2onc(c2)CCC)c(F)ccc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C15H15F4N3O2/c1-2-4-9-7-10(24-22-9)8-20-14(23)21-13-11(15(17,18)19)5-3-6-12(13)16/h3,5-7H,2,4,8H2,1H3,(H2,20,21,23)
• InChIKey: HHKVSGMJBSKDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• IUPAC传统名: 1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• 别名: N-[2-fluoro-6-(trifluoromethyl)phenyl]-N'-[(3-propylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• 里宾斯基五规则: true
• 摩尔折射率: 80.436 cm^3
• 极化性: 28.429117 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 6
• Acid pKa: 10.856333
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4071267
• LogD (pH = 7.4): 3.4069872
• Log P: 3.4071314

Provided by Chembridge

• LOG S: -4.51
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.27