8-methoxy-4-methyl-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}quinoline

• ChemBase编号: 384466
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: c12c(noc2CCN(c2nc3c(c(c2)C)cccc3OC)C1)c1ccccc1
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C23H21N3O2/c1-15-13-21(24-23-17(15)9-6-10-20(23)27-2)26-12-11-19-18(14-26)22(25-28-19)16-7-4-3-5-8-16/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: PRHMVCSFJZBBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-methyl-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}quinoline
• IUPAC传统名: 8-methoxy-4-methyl-2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}quinoline
• 别名: 8-methoxy-4-methyl-2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9694567
• LogD (pH = 7.4): 5.0414324
• Log P: 5.042434
• 摩尔折射率: 110.3421 cm^3
• 极化性: 43.65764 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.21
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3