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

• ChemBase编号: 856606
• 分子式: C23H21N3O
• 平均质量: 355.43234
• 单一同位素质量: 355.16846231
• SMILES: c12c(noc2CCN(c2nc3c(c(c2)C)cc(cc3)C)C1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C23H21N3O/c1-15-8-9-20-18(12-15)16(2)13-22(24-20)26-11-10-21-19(14-26)23(25-27-21)17-6-4-3-5-7-17/h3-9,12-13H,10-11,14H2,1-2H3
• InChIKey: TUSBZFYIHKHKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}quinoline
• IUPAC传统名: 4,6-dimethyl-2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}quinoline
• 别名: 4,6-dimethyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5894547
• LogD (pH = 7.4): 5.638755
• Log P: 5.713527
• 摩尔折射率: 108.9201 cm^3
• 极化性: 42.9412 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.7
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 2