5-(2-methoxy-4-methylphenoxymethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 313488
• 分子式: C21H19F3N2O4
• 平均质量: 420.3817696
• 单一同位素质量: 420.12969176
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N2O4/c1-13-6-7-18(19(8-13)28-2)29-12-16-10-17(26-30-16)20(27)25-11-14-4-3-5-15(9-14)21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,27)
• InChIKey: XHAFNVKFAKQMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-4-methylphenoxymethyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxy-4-methylphenoxy)methyl]-N-[3-(trifluoromethyl)benzyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.140391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2428327
• LogD (pH = 7.4): 4.2428255
• Log P: 4.2428327
• 摩尔折射率: 104.1471 cm^3
• 极化性: 38.144875 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.64
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6