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

• ChemBase编号: 639157
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(nc(c(o1)C)CN1C(CCOC)CCCC1)c1c(OCC)cccc1
• Canonical SMILES: COCCC1CCCCN1Cc1nc(oc1C)c1ccccc1OCC
• InChI: InChI=1S/C21H30N2O3/c1-4-25-20-11-6-5-10-18(20)21-22-19(16(2)26-21)15-23-13-8-7-9-17(23)12-14-24-3/h5-6,10-11,17H,4,7-9,12-15H2,1-3H3
• InChIKey: GPOKTDIWUUYVRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45498013
• LogD (pH = 7.4): 2.214618
• Log P: 3.2845914
• 摩尔折射率: 113.9721 cm^3
• 极化性: 40.774 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.23
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5