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

• ChemBase编号: 474809
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(nc(c(o1)C)CN1CC(COC)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COCC1CCCN(C1)Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C20H28N2O4/c1-14-17(12-22-10-6-7-15(11-22)13-23-2)21-20(26-14)16-8-5-9-18(24-3)19(16)25-4/h5,8-9,15H,6-7,10-13H2,1-4H3
• InChIKey: XKZAYSMKRQSTGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3019084
• LogD (pH = 7.4): 1.4719943
• Log P: 2.3103385
• 摩尔折射率: 111.1603 cm^3
• 极化性: 39.609802 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: 1.45
• LOG S: -2.62
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4