3-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-2H-chromen-2-one

• ChemBase编号: 833849
• 分子式: C22H16N2O4
• 平均质量: 372.37344
• 单一同位素质量: 372.111007
• SMILES: c1(C(=O)N2Cc3c(noc3CC2)c2ccccc2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=c1oc2ccccc2cc1C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C22H16N2O4/c25-21(16-12-15-8-4-5-9-18(15)27-22(16)26)24-11-10-19-17(13-24)20(23-28-19)14-6-2-1-3-7-14/h1-9,12H,10-11,13H2
• InChIKey: MDGOHXMXOROHIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8642943
• LogD (pH = 7.4): 2.8642945
• Log P: 2.8642945
• 摩尔折射率: 103.3548 cm^3
• 极化性: 40.06442 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.78
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 2