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

• ChemBase编号: 829537
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: n1c(oc(c1CN1CCC(Oc2c(OC)cccc2)CC1)C)c1occc1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C21H24N2O4/c1-15-17(22-21(26-15)20-8-5-13-25-20)14-23-11-9-16(10-12-23)27-19-7-4-3-6-18(19)24-2/h3-8,13,16H,9-12,14H2,1-2H3
• InChIKey: JNEPUSVXLHDNHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0541346
• LogD (pH = 7.4): 2.5198755
• Log P: 2.717124
• 摩尔折射率: 111.8775 cm^3
• 极化性: 39.865673 Å^3
• 极化表面积: 60.87 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: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.26
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 5