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

• ChemBase编号: 400877
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C19H26N2O3/c1-13-10-15(7-8-18(13)23-4)19-20-17(14(2)24-19)12-21-9-5-6-16(11-21)22-3/h7-8,10,16H,5-6,9,11-12H2,1-4H3
• InChIKey: QYAUPJPEVXHWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-methoxy-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-methoxy-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): 0.77141744
• LogD (pH = 7.4): 2.471895
• Log P: 2.9366765
• 摩尔折射率: 104.7983 cm^3
• 极化性: 37.00477 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.94
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3