3-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 723736
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c12c(noc1CCN(C2)CCC(=O)N1CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CCC(=O)N1CCCC1)CC2
• InChI: InChI=1S/C19H22FN3O2/c20-15-5-3-4-14(12-15)19-16-13-22(10-6-17(16)25-21-19)11-7-18(24)23-8-1-2-9-23/h3-5,12H,1-2,6-11,13H2
• InChIKey: DOYBSPZYJIKRSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-(3-fluorophenyl)-5-(3-oxo-3-pyrrolidin-1-ylpropyl)-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): -0.6613337
• LogD (pH = 7.4): 1.1125009
• Log P: 1.9473568
• 摩尔折射率: 94.2614 cm^3
• 极化性: 36.530464 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4