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

• ChemBase编号: 724927
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C15H25N3O2/c1-11(2)14-9-13(17-20-14)15(19)16-7-6-12-5-4-8-18(3)10-12/h9,11-12H,4-8,10H2,1-3H3,(H,16,19)
• InChIKey: FADJNRMXIBNOHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.403708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5415863
• LogD (pH = 7.4): -0.18425879
• Log P: 1.81699
• 摩尔折射率: 80.1185 cm^3
• 极化性: 30.140697 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: 1.29
• LOG S: -2.34
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5