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

• ChemBase编号: 713939
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c12c(noc1CCN(C2)c1cc(C(=O)NCC)ccn1)c1cc(F)ccc1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C20H19FN4O2/c1-2-22-20(26)14-6-8-23-18(11-14)25-9-7-17-16(12-25)19(24-27-17)13-4-3-5-15(21)10-13/h3-6,8,10-11H,2,7,9,12H2,1H3,(H,22,26)
• InChIKey: UCWRSVUKVLOGRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.312899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8300912
• LogD (pH = 7.4): 2.8844411
• Log P: 2.8851833
• 摩尔折射率: 101.6996 cm^3
• 极化性: 37.99469 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: -0.12
• LOG S: -3.08
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4