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

• ChemBase编号: 697600
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: c1(nc(c(o1)C)CN1CCC(Oc2c(F)cccc2)CC1)c1cocc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)Oc1ccccc1F)c1ccoc1
• InChI: InChI=1S/C20H21FN2O3/c1-14-18(22-20(25-14)15-8-11-24-13-15)12-23-9-6-16(7-10-23)26-19-5-3-2-4-17(19)21/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3
• InChIKey: XITKPJDDTXQNKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4133481
• LogD (pH = 7.4): 2.8921125
• Log P: 3.097496
• 摩尔折射率: 105.7532 cm^3
• 极化性: 37.009636 Å^3
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.76
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5