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

• ChemBase编号: 396986
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: c1(nc(c(o1)C)CN1CCC(Oc2c(C)cccc2)CC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)Oc1ccccc1C)c1sccc1C
• InChI: InChI=1S/C22H26N2O2S/c1-15-6-4-5-7-20(15)26-18-8-11-24(12-9-18)14-19-17(3)25-22(23-19)21-16(2)10-13-27-21/h4-7,10,13,18H,8-9,11-12,14H2,1-3H3
• InChIKey: WVVCDJPBBIILSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(2-methylphenoxy)piperidine
• IUPAC传统名: 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(2-methylphenoxy)piperidine
• 别名: 1-{[5-methyl-2-(3-methyl-2-thienyl)-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): 2.8911328
• LogD (pH = 7.4): 4.3957186
• Log P: 4.6185393
• 摩尔折射率: 119.9957 cm^3
• 极化性: 42.65928 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.11
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5