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

• ChemBase编号: 621172
• 分子式: C19H21F3N2O4
• 平均质量: 398.3762496
• 单一同位素质量: 398.14534182
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)CC1CCCCO1
• InChI: InChI=1S/C19H21F3N2O4/c1-24(10-15-6-2-3-8-26-15)18(25)16-11-28-17(23-16)12-27-14-7-4-5-13(9-14)19(20,21)22/h4-5,7,9,11,15H,2-3,6,8,10,12H2,1H3
• InChIKey: FIYNVOVUHXVKRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9799545
• LogD (pH = 7.4): 2.9799545
• Log P: 2.9799545
• 摩尔折射率: 94.4994 cm^3
• 极化性: 35.363197 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 2.8
• LOG S: -3.66
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6