N-[2-(cyclohex-1-en-1-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 702605
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C19H23N3O3/c1-14-7-8-16(12-21-14)24-13-17-11-18(22-25-17)19(23)20-10-9-15-5-3-2-4-6-15/h5,7-8,11-12H,2-4,6,9-10,13H2,1H3,(H,20,23)
• InChIKey: IPQPYTNASUSQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1766815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.065065
• LogD (pH = 7.4): 2.270334
• Log P: 2.2737772
• 摩尔折射率: 95.764 cm^3
• 极化性: 35.908848 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.54
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7