1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(oxolan-3-yl)propyl]urea

• ChemBase编号: 479111
• 分子式: C15H18F4N2O2
• 平均质量: 334.3092328
• 单一同位素质量: 334.13044071
• SMILES: c1(C(F)(F)F)c(c(NC(=O)NCCCC2COCC2)ccc1)F
• Canonical SMILES: O=C(Nc1cccc(c1F)C(F)(F)F)NCCCC1COCC1
• InChI: InChI=1S/C15H18F4N2O2/c16-13-11(15(17,18)19)4-1-5-12(13)21-14(22)20-7-2-3-10-6-8-23-9-10/h1,4-5,10H,2-3,6-9H2,(H2,20,21,22)
• InChIKey: ZBXJXLAQUWUIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(oxolan-3-yl)propyl]urea
• IUPAC传统名: 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(oxolan-3-yl)propyl]urea
• 别名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-N'-[3-(tetrahydrofuran-3-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.436708
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.987992
• LogD (pH = 7.4): 2.9879546
• Log P: 2.9879925
• 摩尔折射率: 78.579 cm^3
• 极化性: 28.33845 Å^3
• 极化表面积: 50.36 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: 2
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.23
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6