2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 424373
• 分子式: C19H15F2N3O3
• 平均质量: 371.3375064
• 单一同位素质量: 371.1081478
• SMILES: c12c(noc2CCN(c2c(C(=O)O)ccc(n2)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1ccc(c(n1)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C(=O)O
• InChI: InChI=1S/C19H15F2N3O3/c1-10-2-4-12(19(25)26)18(22-10)24-7-6-16-13(9-24)17(23-27-16)11-3-5-14(20)15(21)8-11/h2-5,8H,6-7,9H2,1H3,(H,25,26)
• InChIKey: AUOKFHRATZJQOU-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]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.640737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2626593
• LogD (pH = 7.4): 0.8509871
• Log P: 1.2696567
• 摩尔折射率: 95.04 cm^3
• 极化性: 35.32428 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.48
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3