N-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 628382
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nc(c(o1)C)CN1CCC(NC(=O)C)CC1)c1c(C)cccc1
• Canonical SMILES: CC(=O)NC1CCN(CC1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H25N3O2/c1-13-6-4-5-7-17(13)19-21-18(14(2)24-19)12-22-10-8-16(9-11-22)20-15(3)23/h4-7,16H,8-12H2,1-3H3,(H,20,23)
• InChIKey: QIYUDVDFFCXNSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23585743
• LogD (pH = 7.4): 1.3798314
• Log P: 1.7057832
• 摩尔折射率: 104.906 cm^3
• 极化性: 36.84778 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.33
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4