2-(2-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 678374
• 分子式: C21H19FN2O4
• 平均质量: 382.3849632
• 单一同位素质量: 382.13288532
• SMILES: c12c(noc1CCN(C2)Cc1c(OCC(=O)O)cccc1)c1cc(F)ccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C21H19FN2O4/c22-16-6-3-5-14(10-16)21-17-12-24(9-8-19(17)28-23-21)11-15-4-1-2-7-18(15)27-13-20(25)26/h1-7,10H,8-9,11-13H2,(H,25,26)
• InChIKey: SOBTZOXITGIHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenoxyacetic acid
• 别名: (2-{[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2897513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5105652
• LogD (pH = 7.4): 0.28766853
• Log P: 0.5087418
• 摩尔折射率: 101.4812 cm^3
• 极化性: 39.475132 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.86
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6