ethyl 2-[1-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazol-3-yl)-N-methylformamido]acetate

• ChemBase编号: 358367
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1noc(c1)COc1ccc(c2c1cccc2)OC)C
• InChI: InChI=1S/C21H22N2O6/c1-4-27-20(24)12-23(2)21(25)17-11-14(29-22-17)13-28-19-10-9-18(26-3)15-7-5-6-8-16(15)19/h5-11H,4,12-13H2,1-3H3
• InChIKey: USDSDKZQDPCNJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazol-3-yl)-N-methylformamido]acetate
• IUPAC传统名: ethyl 2-[1-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazol-3-yl)-N-methylformamido]acetate
• 别名: ethyl N-[(5-{[(4-methoxy-1-naphthyl)oxy]methyl}-3-isoxazolyl)carbonyl]-N-methylglycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3209279
• LogD (pH = 7.4): 2.3209279
• Log P: 2.3209279
• 摩尔折射率: 105.4688 cm^3
• 极化性: 41.281147 Å^3
• 极化表面积: 91.1 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: 0
• Log P: 2.91
• LOG S: -4.28
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 6