N-[(5-methylfuran-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 502132
• 分子式: C18H15F3N2O4
• 平均质量: 380.3179096
• 单一同位素质量: 380.09839163
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N2O4/c1-11-5-6-14(26-11)9-22-17(24)16-8-15(27-23-16)10-25-13-4-2-3-12(7-13)18(19,20)21/h2-8H,9-10H2,1H3,(H,22,24)
• InChIKey: SQRRQLVHQOXBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-methyl-2-furyl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.998139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1468904
• LogD (pH = 7.4): 3.1468806
• Log P: 3.1468904
• 摩尔折射率: 90.1833 cm^3
• 极化性: 32.62926 Å^3
• 极化表面积: 77.5 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: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.09
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 6