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

• ChemBase编号: 739432
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(nc(c(o1)C)CN1C(CCOC)CCCC1)c1c(OC)cccc1
• Canonical SMILES: COCCC1CCCCN1Cc1nc(oc1C)c1ccccc1OC
• InChI: InChI=1S/C20H28N2O3/c1-15-18(14-22-12-7-6-8-16(22)11-13-23-2)21-20(25-15)17-9-4-5-10-19(17)24-3/h4-5,9-10,16H,6-8,11-14H2,1-3H3
• InChIKey: DDIHINILDRXDRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09791526
• LogD (pH = 7.4): 1.8575119
• Log P: 2.9277835
• 摩尔折射率: 109.2235 cm^3
• 极化性: 38.93113 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.44
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5