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

• ChemBase编号: 342955
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(nc(c(o1)C)CN1C(CC)CCCC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: CCC1CCCCN1Cc1nc(oc1C)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H30N2O2/c1-6-17-9-7-8-10-23(17)13-19-16(4)25-21(22-19)18-11-15(3)20(24-5)12-14(18)2/h11-12,17H,6-10,13H2,1-5H3
• InChIKey: DOLFZYTXWKTKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 2-ethyl-1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 2-ethyl-1-{[2-(4-methoxy-2,5-dimethylphenyl)-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): 1.8793048
• LogD (pH = 7.4): 3.614143
• Log P: 4.8209724
• 摩尔折射率: 112.6696 cm^3
• 极化性: 39.93206 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: 4.93
• LOG S: -3.98
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3