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

• ChemBase编号: 425612
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)COC)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COCC1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H30N2O4/c1-14-19(25-4)7-6-17(20(14)26-5)21-22-18(15(2)27-21)12-23-10-8-16(9-11-23)13-24-3/h6-7,16H,8-13H2,1-5H3
• InChIKey: QXGOVNWSPIPDES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38405612
• LogD (pH = 7.4): 2.1387575
• Log P: 2.7822032
• 摩尔折射率: 116.3003 cm^3
• 极化性: 41.37076 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.22
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4