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

• ChemBase编号: 509760
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: n1c(oc(c1CN1CCC(Oc2c(C)cccc2)CC1)C)c1occc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)Oc1ccccc1C)c1ccco1
• InChI: InChI=1S/C21H24N2O3/c1-15-6-3-4-7-19(15)26-17-9-11-23(12-10-17)14-18-16(2)25-21(22-18)20-8-5-13-24-20/h3-8,13,17H,9-12,14H2,1-2H3
• InChIKey: JMXGBTNRAOCIIL-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-methylphenoxy)piperidine
• IUPAC传统名: 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methylphenoxy)piperidine
• 别名: 1-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6315347
• LogD (pH = 7.4): 3.1529684
• Log P: 3.3882167
• 摩尔折射率: 110.4555 cm^3
• 极化性: 39.10985 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: 3.79
• LOG S: -3.89
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5