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

• ChemBase编号: 482978
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C21H30N2O3/c1-15-13-17(8-9-20(15)25-4)21-22-19(16(2)26-21)14-23-11-6-5-7-18(23)10-12-24-3/h8-9,13,18H,5-7,10-12,14H2,1-4H3
• InChIKey: IIKJLQTYZKNAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-methoxyethyl)piperidine
• IUPAC传统名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-methoxyethyl)piperidine
• 别名: 2-(2-methoxyethyl)-1-{[2-(4-methoxy-3-methylphenyl)-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): 0.5563959
• LogD (pH = 7.4): 2.3056269
• Log P: 3.441205
• 摩尔折射率: 114.2647 cm^3
• 极化性: 40.690006 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: 3.89
• LOG S: -3.29
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5