5-methyl-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 563167
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(ncoc1C)C(=O)NCC(N1CCC(CC1)C)c1c(C)cccc1
• Canonical SMILES: CC1CCN(CC1)C(c1ccccc1C)CNC(=O)c1ncoc1C
• InChI: InChI=1S/C20H27N3O2/c1-14-8-10-23(11-9-14)18(17-7-5-4-6-15(17)2)12-21-20(24)19-16(3)25-13-22-19/h4-7,13-14,18H,8-12H2,1-3H3,(H,21,24)
• InChIKey: CEJDPSGIMOOOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.230589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21468419
• LogD (pH = 7.4): 1.9767151
• Log P: 3.0285566
• 摩尔折射率: 99.5539 cm^3
• 极化性: 37.798973 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.73
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5