1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-fluorophenoxy)piperidine

• ChemBase编号: 378330
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CCOc1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)Oc1cccc(c1)F)C
• InChI: InChI=1S/C24H27FN2O3/c1-3-28-20-9-7-18(8-10-20)24-26-23(17(2)29-24)16-27-13-11-21(12-14-27)30-22-6-4-5-19(25)15-22/h4-10,15,21H,3,11-14,16H2,1-2H3
• InChIKey: ONNCYYJAFYDTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-fluorophenoxy)piperidine
• IUPAC传统名: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-fluorophenoxy)piperidine
• 别名: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-fluorophenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2759287
• LogD (pH = 7.4): 3.862815
• Log P: 4.1563873
• 摩尔折射率: 124.4516 cm^3
• 极化性: 44.470333 Å^3
• 极化表面积: 47.73 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: 4.73
• LOG S: -5.25
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5