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

• ChemBase编号: 354377
• 分子式: C19H15F3N4O2
• 平均质量: 388.3432096
• 单一同位素质量: 388.1147104
• SMILES: c12c(noc1CCN(C2)c1cc(C(=O)N)ccn1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N4O2/c20-19(21,22)13-3-1-11(2-4-13)17-14-10-26(8-6-15(14)28-25-17)16-9-12(18(23)27)5-7-24-16/h1-5,7,9H,6,8,10H2,(H2,23,27)
• InChIKey: DSEUVODSCLSLEV-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-4-carboxamide
• IUPAC传统名: 2-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyridine-4-carboxamide
• 别名: 2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.8504095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9795256
• LogD (pH = 7.4): 3.0390282
• Log P: 3.039846
• 摩尔折射率: 97.8116 cm^3
• 极化性: 35.727814 Å^3
• 极化表面积: 85.25 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: 1
• Log P: 2.34
• LOG S: -4.03
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 3