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

• ChemBase编号: 652634
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c12c(noc1CCN(C2)CC(=O)NCc1occc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)NCc1ccco1
• InChI: InChI=1S/C19H17F2N3O3/c20-15-4-3-12(8-16(15)21)19-14-10-24(6-5-17(14)27-23-19)11-18(25)22-9-13-2-1-7-26-13/h1-4,7-8H,5-6,9-11H2,(H,22,25)
• InChIKey: LQYUVXQPSVXJIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.872742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3629028
• LogD (pH = 7.4): 1.9899464
• Log P: 2.0082922
• 摩尔折射率: 94.3442 cm^3
• 极化性: 36.09147 Å^3
• 极化表面积: 71.51 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: 1
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 5