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

• ChemBase编号: 422223
• 分子式: C19H16F3N3O3
• 平均质量: 391.3438496
• 单一同位素质量: 391.11437605
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C19H16F3N3O3/c1-25(10-13-4-3-7-23-9-13)18(26)16-11-28-17(24-16)12-27-15-6-2-5-14(8-15)19(20,21)22/h2-9,11H,10,12H2,1H3
• InChIKey: KXPRYHBVYSDILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-(3-pyridinylmethyl)-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): 2.5513234
• LogD (pH = 7.4): 2.6225877
• Log P: 2.6235974
• 摩尔折射率: 94.0994 cm^3
• 极化性: 34.825706 Å^3
• 极化表面积: 68.46 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: 2.19
• LOG S: -3.71
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6