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

• ChemBase编号: 769752
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c12c(noc2CCN(C1)C(=O)C1OCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C1CCCO1
• InChI: InChI=1S/C23H22N2O3/c26-23(21-7-4-14-27-21)25-13-12-20-19(15-25)22(24-28-20)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,8-11,21H,4,7,12-15H2
• InChIKey: KQDDKTCXJRTODK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolane-2-carbonyl)-3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(oxolane-2-carbonyl)-3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(4-biphenylyl)-5-(tetrahydro-2-furanylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 19.903833
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3612034
• LogD (pH = 7.4): 3.3612037
• Log P: 3.3612037
• 摩尔折射率: 107.2515 cm^3
• 极化性: 43.409298 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: 3.29
• LOG S: -3.82
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3