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

• ChemBase编号: 365895
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c12c(noc1CCN(C2)CC(=O)N1CCOCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)CC(=O)N1CCOCC1
• InChI: InChI=1S/C18H20FN3O3/c19-14-3-1-2-13(10-14)18-15-11-21(5-4-16(15)25-20-18)12-17(23)22-6-8-24-9-7-22/h1-3,10H,4-9,11-12H2
• InChIKey: RVGMJBPLEWBCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(morpholin-4-yl)ethanone
• 别名: 3-(3-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)-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): -0.090159856
• LogD (pH = 7.4): 1.0152434
• Log P: 1.0860461
• 摩尔折射率: 91.0955 cm^3
• 极化性: 35.40666 Å^3
• 极化表面积: 58.81 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: 1.3
• LOG S: -2.83
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3