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

• ChemBase编号: 618547
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(nc(c(o1)C)CN1CCCCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCCCC1
• InChI: InChI=1S/C19H26N2O3/c1-13-17(22-3)9-8-15(18(13)23-4)19-20-16(14(2)24-19)12-21-10-6-5-7-11-21/h8-9H,5-7,10-12H2,1-4H3
• InChIKey: GEDZQSDAAQRLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 1-{[2-(2,4-dimethoxy-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): 0.8107846
• LogD (pH = 7.4): 2.565779
• Log P: 3.2107825
• 摩尔折射率: 105.1488 cm^3
• 极化性: 36.994415 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: 3.59
• LOG S: -3.67
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5