3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole

• ChemBase编号: 445712
• 分子式: C18H19F3N2O4
• 平均质量: 384.3496696
• 单一同位素质量: 384.12969176
• SMILES: c1(C(=O)N2CC(CC2)COC)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCC1CCN(C1)C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O4/c1-25-10-12-5-6-23(9-12)17(24)16-8-15(27-22-16)11-26-14-4-2-3-13(7-14)18(19,20)21/h2-4,7-8,12H,5-6,9-11H2,1H3
• InChIKey: NGOBBVVIROPCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole
• IUPAC传统名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole
• 别名: 3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-5-{[3-(trifluoromethyl)phenoxy]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4050603
• LogD (pH = 7.4): 2.4050603
• Log P: 2.4050603
• 摩尔折射率: 91.5205 cm^3
• 极化性: 33.558796 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: 1.66
• LOG S: -4.67
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5