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

• ChemBase编号: 646272
• 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)CN1C(COC)CCCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COCC1CCCCN1Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H28N2O4/c1-14-18(12-22-10-6-5-7-15(22)13-23-2)21-20(26-14)17-11-16(24-3)8-9-19(17)25-4/h8-9,11,15H,5-7,10,12-13H2,1-4H3
• InChIKey: VVFZFLZDSSJDNT-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}-2-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(methoxymethyl)piperidine
• 别名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38473162
• LogD (pH = 7.4): 2.1261976
• Log P: 2.7101526
• 摩尔折射率: 110.8213 cm^3
• 极化性: 39.60772 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: 2.67
• LOG S: -2.17
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4