ethyl 2-{1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-amido]cyclohexyl}acetate

• ChemBase编号: 372543
• 分子式: C21H24F2N2O5
• 平均质量: 422.4224664
• 单一同位素质量: 422.16532832
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NC1(CC(=O)OCC)CCCCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N2O5/c1-2-28-19(26)12-21(8-4-3-5-9-21)24-20(27)18-11-15(30-25-18)13-29-14-6-7-16(22)17(23)10-14/h6-7,10-11H,2-5,8-9,12-13H2,1H3,(H,24,27)
• InChIKey: WKRXRQSVAZKWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-amido]cyclohexyl}acetate
• IUPAC传统名: ethyl 2-{1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-amido]cyclohexyl}acetate
• 别名: ethyl {1-[({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)amino]cyclohexyl}acetate

理论计算性质

JChem

• Acid pKa: 12.421958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.510902
• LogD (pH = 7.4): 3.5108984
• Log P: 3.5109022
• 摩尔折射率: 103.6947 cm^3
• 极化性: 39.26513 Å^3
• 极化表面积: 90.66 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: 6
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.04
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7