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

• ChemBase编号: 775492
• 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)CN1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H26N2O4/c1-13-16(12-21-9-7-15(22-2)8-10-21)20-19(25-13)14-5-6-17(23-3)18(11-14)24-4/h5-6,11,15H,7-10,12H2,1-4H3
• InChIKey: MJQNCRAOHJCMJW-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}-4-methoxypiperidine
• IUPAC传统名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methoxypiperidine
• 别名: 1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methoxypiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46931344
• LogD (pH = 7.4): 1.2615991
• Log P: 1.808181
• 摩尔折射率: 106.4411 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: 1.39
• LOG S: -1.82
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 3