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

• ChemBase编号: 445286
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H28N2O2/c1-17-22(16-25-13-6-5-9-21(25)12-14-26-2)24-23(27-17)20-11-10-18-7-3-4-8-19(18)15-20/h3-4,7-8,10-11,15,21H,5-6,9,12-14,16H2,1-2H3
• InChIKey: KCIBDPHAAZMCAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2036083
• LogD (pH = 7.4): 2.9556851
• Log P: 4.0749316
• 摩尔折射率: 119.2105 cm^3
• 极化性: 43.98138 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.55
• LOG S: -3.94
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5