N-cyclopropyl-2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-4-carboxamide

• ChemBase编号: 670529
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c12c(noc1CCN(C2)c1cc(C(=O)NC2CC2)ccn1)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCc2c(C1)c(no2)c1ccccc1F)NC1CC1
• InChI: InChI=1S/C21H19FN4O2/c22-17-4-2-1-3-15(17)20-16-12-26(10-8-18(16)28-25-20)19-11-13(7-9-23-19)21(27)24-14-5-6-14/h1-4,7,9,11,14H,5-6,8,10,12H2,(H,24,27)
• InChIKey: LLJDETMDSAVABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.407167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9397063
• LogD (pH = 7.4): 2.99321
• Log P: 2.9939399
• 摩尔折射率: 104.1622 cm^3
• 极化性: 39.115635 Å^3
• 极化表面积: 71.26 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: 0.2
• LOG S: -3.44
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4