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

• ChemBase编号: 511071
• 分子式: C14H13F2N3O2
• 平均质量: 293.2687264
• 单一同位素质量: 293.09758311
• SMILES: c12c(noc1CCN(C2)C(=O)CN)c1cc(c(cc1)F)F
• Canonical SMILES: NCC(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H13F2N3O2/c15-10-2-1-8(5-11(10)16)14-9-7-19(13(20)6-17)4-3-12(9)21-18-14/h1-2,5H,3-4,6-7,17H2
• InChIKey: LBOLHWHRKMNALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• 别名: 2-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8560463
• LogD (pH = 7.4): -0.17191699
• Log P: 0.6316202
• 摩尔折射率: 72.1681 cm^3
• 极化性: 27.871464 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.87
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 2