4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole

• ChemBase编号: 658347
• 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)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O4/c1-25-9-12-5-6-23(8-12)17(24)15-10-27-16(22-15)11-26-14-4-2-3-13(7-14)18(19,20)21/h2-4,7,10,12H,5-6,8-9,11H2,1H3
• InChIKey: JOLAUQKZORKHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• IUPAC传统名: 4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• 别名: 4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1355717
• LogD (pH = 7.4): 2.1355717
• Log P: 2.1355717
• 摩尔折射率: 90.2374 cm^3
• 极化性: 33.554813 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: 1.24
• LOG S: -4.14
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5