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

• ChemBase编号: 427450
• 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)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN1CCC(CC1)N
• InChI: InChI=1S/C19H27N3O2/c1-12-10-18(23-4)13(2)9-16(12)19-21-17(14(3)24-19)11-22-7-5-15(20)6-8-22/h9-10,15H,5-8,11,20H2,1-4H3
• InChIKey: PCJKORJPJYTZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-amine
• 别名: 1-{[2-(4-methoxy-2,5-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): -2.0386715
• LogD (pH = 7.4): -0.5479336
• Log P: 2.2426867
• 摩尔折射率: 106.9666 cm^3
• 极化性: 37.76805 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