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

• ChemBase编号: 595785
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C20H28N2O2/c1-5-17-8-6-7-11-22(17)13-18-15(3)24-20(21-18)16-9-10-19(23-4)14(2)12-16/h9-10,12,17H,5-8,11,13H2,1-4H3
• InChIKey: JFISWJCPUZZMNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 2-ethyl-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 2-ethyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3659269
• LogD (pH = 7.4): 3.1007776
• Log P: 4.307551
• 摩尔折射率: 107.6284 cm^3
• 极化性: 38.16639 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -3.65
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3