2,4-dimethyl-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 635965
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(c(nc(o1)C)C)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1oc(nc1C)C)NCCN1CCCCC1
• InChI: InChI=1S/C13H21N3O2/c1-10-12(18-11(2)15-10)13(17)14-6-9-16-7-4-3-5-8-16/h3-9H2,1-2H3,(H,14,17)
• InChIKey: QBGHPEIHOGEMQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2730775
• LogD (pH = 7.4): -0.53571695
• Log P: 0.032900237
• 摩尔折射率: 69.8133 cm^3
• 极化性: 26.391907 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: -0.22
• LOG S: -2.16
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4