3-(3,4-difluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 560564
• 分子式: C21H16F2N2O3
• 平均质量: 382.3601464
• 单一同位素质量: 382.11289882
• SMILES: c12c(noc2CCN(C(=O)C2Oc3c(C2)cccc3)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H16F2N2O3/c22-15-6-5-13(9-16(15)23)20-14-11-25(8-7-18(14)28-24-20)21(26)19-10-12-3-1-2-4-17(12)27-19/h1-6,9,19H,7-8,10-11H2
• InChIKey: RXGCPSHSQKYWRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 15.6479645
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3244982
• LogD (pH = 7.4): 3.3244984
• Log P: 3.3244984
• 摩尔折射率: 97.8254 cm^3
• 极化性: 37.687115 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.29
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2