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

• ChemBase编号: 670634
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: c12c(noc1CCN(C2)Cc1cc2c(OCC2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H19FN2O2/c22-17-3-1-2-16(11-17)21-18-13-24(8-6-20(18)26-23-21)12-14-4-5-19-15(10-14)7-9-25-19/h1-5,10-11H,6-9,12-13H2
• InChIKey: LRISQGVLBZSWMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6805311
• LogD (pH = 7.4): 3.3638496
• Log P: 3.792844
• 摩尔折射率: 98.7062 cm^3
• 极化性: 38.135883 Å^3
• 极化表面积: 38.5 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: 0
• Log P: 4.1
• LOG S: -3.96
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3