1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypiperidine

• ChemBase编号: 314397
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H26N2O4/c1-13-16(12-21-9-5-6-15(11-21)22-2)20-19(25-13)14-7-8-17(23-3)18(10-14)24-4/h7-8,10,15H,5-6,9,11-12H2,1-4H3
• InChIKey: NJLNEWRIUDQHHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13294482
• LogD (pH = 7.4): 1.8230639
• Log P: 2.265584
• 摩尔折射率: 106.2203 cm^3
• 极化性: 37.76278 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.04
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 3