4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one

• ChemBase编号: 521220
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c12c(noc2CCN(C(=O)C2CN(C(=O)C2)CC=C)C1)c1c(F)cccc1
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H20FN3O3/c1-2-8-23-11-13(10-18(23)25)20(26)24-9-7-17-15(12-24)19(22-27-17)14-5-3-4-6-16(14)21/h2-6,13H,1,7-12H2
• InChIKey: QQLPHYYRHPZESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3903623
• LogD (pH = 7.4): 1.3903624
• Log P: 1.3903624
• 摩尔折射率: 98.3515 cm^3
• 极化性: 37.918243 Å^3
• 极化表面积: 66.65 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: 2.51
• LOG S: -2.1
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4