1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-methylurea

• ChemBase编号: 855636
• 分子式: C17H20F3N3O3
• 平均质量: 371.3542096
• 单一同位素质量: 371.14567618
• SMILES: c1(C(F)(F)F)cc(NC(=O)N(Cc2onc(c2)CC)C)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N(Cc1onc(c1)CC)C
• InChI: InChI=1S/C17H20F3N3O3/c1-4-11-8-13(26-22-11)10-23(3)16(24)21-12-6-7-15(25-5-2)14(9-12)17(18,19)20/h6-9H,4-5,10H2,1-3H3,(H,21,24)
• InChIKey: OEBTWUAFTSFSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-methylurea
• IUPAC传统名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-methylurea
• 别名: N'-[4-ethoxy-3-(trifluoromethyl)phenyl]-N-[(3-ethylisoxazol-5-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.724141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2426703
• LogD (pH = 7.4): 3.2426734
• Log P: 3.2426736
• 摩尔折射率: 91.7271 cm^3
• 极化性: 32.94996 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.15
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7