2-methylpropyl 3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

• ChemBase编号: 687876
• 分子式: C17H18F2N2O3
• 平均质量: 336.3332264
• 单一同位素质量: 336.12854889
• SMILES: c12c(noc2CCN(C1)C(=O)OCC(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(COC(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H18F2N2O3/c1-10(2)9-23-17(22)21-6-5-15-12(8-21)16(20-24-15)11-3-4-13(18)14(19)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3
• InChIKey: MMJMBKLDNJRJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
• IUPAC传统名: 2-methylpropyl 3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
• 别名: isobutyl 3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4193442
• LogD (pH = 7.4): 3.4193444
• Log P: 3.4193444
• 摩尔折射率: 84.1762 cm^3
• 极化性: 32.561413 Å^3
• 极化表面积: 55.57 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: 2.46
• LOG S: -3.75
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4