methyl 3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

• ChemBase编号: 453514
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: c12c(noc2CCN(C1)C(=O)OC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H18N2O3/c1-24-20(23)22-12-11-18-17(13-22)19(21-25-18)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
• InChIKey: JCWNSQFOBGGZOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
• IUPAC传统名: methyl 3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
• 别名: methyl 3-biphenyl-4-yl-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5368624
• LogD (pH = 7.4): 3.5368626
• Log P: 3.5368626
• 摩尔折射率: 95.1354 cm^3
• 极化性: 38.609497 Å^3
• 极化表面积: 55.57 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: 2.84
• LOG S: -4.06
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3