2-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyridine-3-carboxylic acid

• ChemBase编号: 747310
• 分子式: C19H14F3N3O3
• 平均质量: 389.3279696
• 单一同位素质量: 389.09872598
• SMILES: c12c(noc2CCN(c2c(C(=O)O)cccn2)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)c1cccnc1N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H14F3N3O3/c20-19(21,22)12-5-3-11(4-6-12)16-14-10-25(9-7-15(14)28-24-16)17-13(18(26)27)2-1-8-23-17/h1-6,8H,7,9-10H2,(H,26,27)
• InChIKey: ZYZVNZWIOYYUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyridine-3-carboxylic acid
• 别名: 2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4278152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.181032
• LogD (pH = 7.4): 1.3127903
• Log P: 2.2242017
• 摩尔折射率: 95.9894 cm^3
• 极化性: 35.258694 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.16
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3