N-(oxan-2-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 330837
• 分子式: C18H19F3N2O4
• 平均质量: 384.3496696
• 单一同位素质量: 384.12969176
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCC1CCCCO1
• InChI: InChI=1S/C18H19F3N2O4/c19-18(20,21)12-4-3-6-13(8-12)26-11-16-23-15(10-27-16)17(24)22-9-14-5-1-2-7-25-14/h3-4,6,8,10,14H,1-2,5,7,9,11H2,(H,22,24)
• InChIKey: VKJQAQBCVOYUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-2-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(oxan-2-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-(tetrahydro-2H-pyran-2-ylmethyl)-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.184645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7562783
• LogD (pH = 7.4): 2.756272
• Log P: 2.7562783
• 摩尔折射率: 89.6027 cm^3
• 极化性: 33.55493 Å^3
• 极化表面积: 73.59 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: 3.52
• LOG S: -5.27
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6