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

• ChemBase编号: 747396
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1c(OC)cccc1)c1c(F)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C22H21FN2O3/c1-27-19-9-5-2-6-15(19)10-11-21(26)25-13-12-20-17(14-25)22(24-28-20)16-7-3-4-8-18(16)23/h2-9H,10-14H2,1H3
• InChIKey: NFILSADDQLGPJA-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]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: 3-(2-fluorophenyl)-5-[3-(2-methoxyphenyl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5342853
• LogD (pH = 7.4): 3.5342853
• Log P: 3.5342853
• 摩尔折射率: 104.3781 cm^3
• 极化性: 40.556053 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.66
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4