3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 746124
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c12c(noc1CCN(C2)CCC(=O)NCc1occc1)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H20FN3O3/c21-17-6-2-1-5-15(17)20-16-13-24(9-7-18(16)27-23-20)10-8-19(25)22-12-14-4-3-11-26-14/h1-6,11H,7-10,12-13H2,(H,22,25)
• InChIKey: YJYBAOPOUCIKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(furan-2-ylmethyl)propanamide
• 别名: 3-[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.868716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14385544
• LogD (pH = 7.4): 1.5794421
• Log P: 2.102603
• 摩尔折射率: 98.8272 cm^3
• 极化性: 38.210876 Å^3
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.68
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 6