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

• ChemBase编号: 471049
• 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)CN1C(COC)CCCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COCC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H30N2O4/c1-14-19(25-4)10-9-17(20(14)26-5)21-22-18(15(2)27-21)12-23-11-7-6-8-16(23)13-24-3/h9-10,16H,6-8,11-13H2,1-5H3
• InChIKey: RXNKVXQJTUKDBR-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}-2-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(methoxymethyl)piperidine
• 别名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8756024
• LogD (pH = 7.4): 2.6215308
• Log P: 3.223574
• 摩尔折射率: 115.8625 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: 3.17
• LOG S: -2.75
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4