N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 864404
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCCC1=CCCCC1
• InChI: InChI=1S/C22H23N3O3/c26-22(24-12-10-16-5-2-1-3-6-16)21-14-19(28-25-21)15-27-18-8-9-20-17(13-18)7-4-11-23-20/h4-5,7-9,11,13-14H,1-3,6,10,12,15H2,(H,24,26)
• InChIKey: PROFFXXXRXFGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4653563
• LogD (pH = 7.4): 3.5170233
• Log P: 3.5177343
• 摩尔折射率: 107.2507 cm^3
• 极化性: 41.632797 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: 4.29
• LOG S: -6.17
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7