3-methoxy-1-{2-oxo-2-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 392263
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1c(onc1c1ccccc1)[C@H]1N(C(=O)Cn2c(=O)c(ccc2)OC)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC[C@H]1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O4/c1-27-16-10-6-11-23(20(16)26)13-17(25)24-12-5-9-15(24)19-21-18(22-28-19)14-7-3-2-4-8-14/h2-4,6-8,10-11,15H,5,9,12-13H2,1H3/t15-/m0/s1
• InChIKey: MVUDDDNDOZXDQO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-oxo-2-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{2-oxo-2-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}pyridin-2-one
• 别名: 3-methoxy-1-{2-oxo-2-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.173357
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1147525
• LogD (pH = 7.4): 2.1147525
• Log P: 2.1147525
• 摩尔折射率: 114.6139 cm^3
• 极化性: 39.013195 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.58
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5