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

• ChemBase编号: 328924
• 分子式: C18H16F2N4O3
• 平均质量: 374.3414464
• 单一同位素质量: 374.11904683
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1noc(c1)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H16F2N4O3/c1-10-6-16(22-26-10)21-17(25)9-24-5-4-15-12(8-24)18(23-27-15)11-2-3-13(19)14(20)7-11/h2-3,6-7H,4-5,8-9H2,1H3,(H,21,22,25)
• InChIKey: LPDLAKOHGSEJFX-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-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• 别名: 2-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-(5-methylisoxazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.0571575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0465376
• LogD (pH = 7.4): 2.3927996
• Log P: 2.3997052
• 摩尔折射率: 95.8043 cm^3
• 极化性: 35.18073 Å^3
• 极化表面积: 84.4 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.88
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4