3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 734811
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: c12c(noc2CCN(C(=O)c2c(nccc2)NC)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CNc1ncccc1C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H16F2N4O2/c1-22-18-12(3-2-7-23-18)19(26)25-8-6-16-13(10-25)17(24-27-16)11-4-5-14(20)15(21)9-11/h2-5,7,9H,6,8,10H2,1H3,(H,22,23)
• InChIKey: ARQNVELLJNOMLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 3-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-N-methylpyridin-2-amine
• 别名: 3-{[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.856628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6931217
• LogD (pH = 7.4): 2.9058952
• Log P: 2.9094877
• 摩尔折射率: 97.8293 cm^3
• 极化性: 35.95165 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.57
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3