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

• ChemBase编号: 384705
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(nc(c(o1)C)CN1CC(OC)CCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COC1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H28N2O3/c1-13-14(2)19(24-5)9-8-17(13)20-21-18(15(3)25-20)12-22-10-6-7-16(11-22)23-4/h8-9,16H,6-7,10-12H2,1-5H3
• InChIKey: FMTMQOKJMLQFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-methoxy-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-methoxy-1-{[2-(4-methoxy-2,3-dimethylphenyl)-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): 1.2842165
• LogD (pH = 7.4): 2.9848852
• Log P: 3.450098
• 摩尔折射率: 109.8395 cm^3
• 极化性: 38.769512 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: 3.19
• LOG S: -3.04
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3