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

• ChemBase编号: 692590
• 分子式: C23H21N3O
• 平均质量: 355.43234
• 单一同位素质量: 355.16846231
• SMILES: c12c(noc1CCN(C2)Cc1c2c(nccc2)ccc1C)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1CN1CCc3c(C1)c(no3)c1ccccc1)cccn2
• InChI: InChI=1S/C23H21N3O/c1-16-9-10-21-18(8-5-12-24-21)19(16)14-26-13-11-22-20(15-26)23(25-27-22)17-6-3-2-4-7-17/h2-10,12H,11,13-15H2,1H3
• InChIKey: PLGFWSAYIYVHIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4772707
• LogD (pH = 7.4): 3.207908
• Log P: 4.439001
• 摩尔折射率: 107.6795 cm^3
• 极化性: 43.43596 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.59
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3