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

• ChemBase编号: 762231
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(nc(c(o1)C)CN1CC(OC)CCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COC1CCCN(C1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C19H26N2O4/c1-13-17(12-21-9-5-6-15(11-21)23-3)20-19(25-13)16-10-14(22-2)7-8-18(16)24-4/h7-8,10,15H,5-6,9,11-12H2,1-4H3
• InChIKey: JXMXHNIAJSJCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypiperidine
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypiperidine
• 别名: 1-{[2-(2,5-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): 0.18807244
• LogD (pH = 7.4): 1.8591269
• Log P: 2.265584
• 摩尔折射率: 106.2203 cm^3
• 极化性: 37.767532 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: 2.42
• LOG S: -2.79
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6