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

• ChemBase编号: 724236
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c12c(noc2CCN(C(=O)Nc2ccc(cc2)OC)C1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C20H18FN3O3/c1-26-16-7-5-15(6-8-16)22-20(25)24-10-9-18-17(12-24)19(23-27-18)13-3-2-4-14(21)11-13/h2-8,11H,9-10,12H2,1H3,(H,22,25)
• InChIKey: HBEFKIASXCWFMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1630757
• LogD (pH = 7.4): 3.1630757
• Log P: 3.163076
• 摩尔折射率: 100.187 cm^3
• 极化性: 38.004906 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.22
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2