1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-methyl-3-(1,2-oxazol-3-ylmethyl)urea

• ChemBase编号: 451004
• 分子式: C15H16F3N3O3
• 平均质量: 343.3010496
• 单一同位素质量: 343.11437605
• SMILES: C(=O)(Nc1cc(C(F)(F)F)ccc1OCC)N(Cc1nocc1)C
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N(Cc1nocc1)C)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O3/c1-3-23-13-5-4-10(15(16,17)18)8-12(13)19-14(22)21(2)9-11-6-7-24-20-11/h4-8H,3,9H2,1-2H3,(H,19,22)
• InChIKey: GXMSBOVSFVPKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-methyl-3-(1,2-oxazol-3-ylmethyl)urea
• IUPAC传统名: 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-methyl-3-(1,2-oxazol-3-ylmethyl)urea
• 别名: N'-[2-ethoxy-5-(trifluoromethyl)phenyl]-N-(isoxazol-3-ylmethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.722873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.572238
• LogD (pH = 7.4): 2.5722187
• Log P: 2.5722384
• 摩尔折射率: 82.109 cm^3
• 极化性: 29.410421 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 3.09
• LOG S: -4.34
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6