2-(5-methyl-1,2-oxazol-3-yl)-N-[2-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 667094
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1NC(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C19H23N3O3/c1-3-12-24-18-10-5-4-8-15(18)20-19(23)22-11-7-6-9-17(22)16-13-14(2)25-21-16/h3-5,8,10,13,17H,1,6-7,9,11-12H2,2H3,(H,20,23)
• InChIKey: MKUXDQHYATUZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-N-[2-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-N-[2-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide
• 别名: N-[2-(allyloxy)phenyl]-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.825684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3307142
• LogD (pH = 7.4): 3.3307
• Log P: 3.3307154
• 摩尔折射率: 97.5864 cm^3
• 极化性: 36.288578 Å^3
• 极化表面积: 67.6 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: 2.5
• LOG S: -3.82
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5