1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethan-1-one

• ChemBase编号: 751806
• 分子式: C21H19FN2O4
• 平均质量: 382.3849632
• 单一同位素质量: 382.13288532
• SMILES: c12c(noc1CCN(C2)C(=O)COc1c(OC)cccc1)c1c(F)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C21H19FN2O4/c1-26-18-8-4-5-9-19(18)27-13-20(25)24-11-10-17-15(12-24)21(23-28-17)14-6-2-3-7-16(14)22/h2-9H,10-13H2,1H3
• InChIKey: MRWXBXBSDAUUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(2-methoxyphenoxy)ethanone
• 别名: 3-(2-fluorophenyl)-5-[(2-methoxyphenoxy)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 16.533434
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7722802
• LogD (pH = 7.4): 2.7722805
• Log P: 2.7722805
• 摩尔折射率: 101.0173 cm^3
• 极化性: 39.412914 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.36
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4