1-{2-oxo-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 848687
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: c12c(noc2CCN(C1)C(=O)CN1C(=O)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)CN1CCCC1=O
• InChI: InChI=1S/C24H23N3O3/c28-22-7-4-13-26(22)16-23(29)27-14-12-21-20(15-27)24(25-30-21)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,8-11H,4,7,12-16H2
• InChIKey: MJMWSZWVEMTHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-oxo-2-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[3-(4-biphenylyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.426283
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.262967
• LogD (pH = 7.4): 2.2629673
• Log P: 2.2629673
• 摩尔折射率: 114.1073 cm^3
• 极化性: 45.751804 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.4
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4