ethyl 2-[1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-amido)cyclohexyl]acetate

• ChemBase编号: 603338
• 分子式: C20H24ClN3O5
• 平均质量: 421.87466
• 单一同位素质量: 421.14044856
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC1(CC(=O)OCC)CCCCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C20H24ClN3O5/c1-2-27-18(25)10-20(6-4-3-5-7-20)23-19(26)17-9-16(29-24-17)13-28-15-8-14(21)11-22-12-15/h8-9,11-12H,2-7,10,13H2,1H3,(H,23,26)
• InChIKey: ZHQIQRVEYZPPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-amido)cyclohexyl]acetate
• IUPAC传统名: ethyl 2-[1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-amido)cyclohexyl]acetate
• 别名: ethyl (1-{[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]amino}cyclohexyl)acetate

理论计算性质

JChem

• Acid pKa: 12.421955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6108754
• LogD (pH = 7.4): 2.6118543
• Log P: 2.6118705
• 摩尔折射率: 105.9098 cm^3
• 极化性: 40.8439 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.19
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 7