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

• ChemBase编号: 795476
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(nc(c(o1)C)CN1C(COC)CCCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COCC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H30N2O3/c1-14-15(2)20(25-5)10-9-18(14)21-22-19(16(3)26-21)12-23-11-7-6-8-17(23)13-24-4/h9-10,17H,6-8,11-13H2,1-5H3
• InChIKey: FBHPEGDWTNEKNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4821249
• LogD (pH = 7.4): 3.2390482
• Log P: 3.8946667
• 摩尔折射率: 114.4405 cm^3
• 极化性: 40.612152 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.23
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4