2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methylphenol

• ChemBase编号: 467776
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: c12c(noc2CCN(C(=O)c2c(cc(cc2)C)O)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N2O5/c1-12-2-4-14(16(24)8-12)21(25)23-7-6-17-15(10-23)20(22-28-17)13-3-5-18-19(9-13)27-11-26-18/h2-5,8-9,24H,6-7,10-11H2,1H3
• InChIKey: GBECLRMXMWRWAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methylphenol
• IUPAC传统名: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methylphenol
• 别名: 2-{[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-5-methylphenol

理论计算性质

JChem

• Acid pKa: 8.274209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6068852
• LogD (pH = 7.4): 3.553562
• Log P: 3.6076102
• 摩尔折射率: 101.8351 cm^3
• 极化性: 39.325726 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 2
• 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: -3.18
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 2