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

• ChemBase编号: 454814
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(nc(c(o1)C)CN1CC(c2c(C)cccc2)CCC1)c1cocc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)c1ccccc1C)c1ccoc1
• InChI: InChI=1S/C21H24N2O2/c1-15-6-3-4-8-19(15)17-7-5-10-23(12-17)13-20-16(2)25-21(22-20)18-9-11-24-14-18/h3-4,6,8-9,11,14,17H,5,7,10,12-13H2,1-2H3
• InChIKey: MAOCODXGGDWMAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.22141
• LogD (pH = 7.4): 2.955646
• Log P: 4.1651473
• 摩尔折射率: 109.3024 cm^3
• 极化性: 38.355453 Å^3
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.99
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 4