3-methoxy-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidine

• ChemBase编号: 474174
• 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(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O4/c1-25-14-6-3-7-23(9-14)17(24)15-10-27-16(22-15)11-26-13-5-2-4-12(8-13)18(19,20)21/h2,4-5,8,10,14H,3,6-7,9,11H2,1H3
• InChIKey: VWOVJHRXRIGVMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidine
• IUPAC传统名: 3-methoxy-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}piperidine
• 别名: 3-methoxy-1-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5353858
• LogD (pH = 7.4): 2.5353858
• Log P: 2.5353858
• 摩尔折射率: 89.8984 cm^3
• 极化性: 33.554802 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.92
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4