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

• ChemBase编号: 793909
• 分子式: C21H18F2N2O3
• 平均质量: 384.3760264
• 单一同位素质量: 384.12854889
• SMILES: c12c(noc1CCN(C2)Cc1cc2c(OCCO2)cc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H18F2N2O3/c22-16-3-2-14(10-17(16)23)21-15-12-25(6-5-18(15)28-24-21)11-13-1-4-19-20(9-13)27-8-7-26-19/h1-4,9-10H,5-8,11-12H2
• InChIKey: NWAAIKRBNXRLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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): 1.8919936
• LogD (pH = 7.4): 3.3648317
• Log P: 3.5664613
• 摩尔折射率: 100.1072 cm^3
• 极化性: 38.584515 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: 4.05
• LOG S: -3.92
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3