N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 421145
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H30N4O4/c30-24(27-18-25(8-2-1-3-9-25)29-11-13-31-14-12-29)23-16-21(33-28-23)17-32-20-6-7-22-19(15-20)5-4-10-26-22/h4-7,10,15-16H,1-3,8-9,11-14,17-18H2,(H,27,30)
• InChIKey: GRWCLRFANYPSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(4-morpholinyl)cyclohexyl]methyl}-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.158402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4680465
• LogD (pH = 7.4): 2.8374076
• Log P: 2.9655988
• 摩尔折射率: 123.9751 cm^3
• 极化性: 48.89202 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.45
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7