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

• ChemBase编号: 822199
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)N)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCC(CC1)N
• InChI: InChI=1S/C19H27N3O2/c1-12-13(2)18(23-4)6-5-16(12)19-21-17(14(3)24-19)11-22-9-7-15(20)8-10-22/h5-6,15H,7-11,20H2,1-4H3
• InChIKey: XXIHNCXIGYIQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-amine
• 别名: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0392447
• LogD (pH = 7.4): -0.54804313
• Log P: 2.2426867
• 摩尔折射率: 106.9666 cm^3
• 极化性: 37.76825 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.2
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4