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

• ChemBase编号: 527582
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: c12c(noc2CCN(S(=O)(=O)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H18N2O3S/c1-25(22,23)21-12-11-18-17(13-21)19(20-24-18)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
• InChIKey: NVEZCVADKPEVMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.41261
• LogD (pH = 7.4): 2.4126103
• Log P: 2.4126103
• 摩尔折射率: 97.1128 cm^3
• 极化性: 40.161465 Å^3
• 极化表面积: 63.41 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: 2.9
• LOG S: -4.16
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 2