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

• ChemBase编号: 775396
• 分子式: C21H19FN2O3
• 平均质量: 366.3855632
• 单一同位素质量: 366.1379707
• SMILES: c12c(noc1CCN(C2)Cc1cc2c(OCCO2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H19FN2O3/c22-16-3-1-2-15(11-16)21-17-13-24(7-6-18(17)27-23-21)12-14-4-5-19-20(10-14)26-9-8-25-19/h1-5,10-11H,6-9,12-13H2
• InChIKey: HCSVNKWGOITDEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6369679
• LogD (pH = 7.4): 3.1751924
• Log P: 3.4237595
• 摩尔折射率: 99.8908 cm^3
• 极化性: 38.895542 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.59
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3