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

• ChemBase编号: 679840
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: c12c(noc2CCN(C(=O)C(=O)N(CC)CC)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CCN(C(=O)C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)CC
• InChI: InChI=1S/C18H19F2N3O3/c1-3-22(4-2)17(24)18(25)23-8-7-15-12(10-23)16(21-26-15)11-5-6-13(19)14(20)9-11/h5-6,9H,3-4,7-8,10H2,1-2H3
• InChIKey: MTAAITMAHAFMMG-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,N-diethyl-2-oxoacetamide
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,N-diethyl-2-oxoacetamide
• 别名: 2-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N,N-diethyl-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8693694
• LogD (pH = 7.4): 1.8693696
• Log P: 1.8693696
• 摩尔折射率: 91.7161 cm^3
• 极化性: 34.940437 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.43
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4