3-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 544358
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)C)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: Cc1noc(n1)[C@@H]1CCCN1C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-12-20-18(26-22-12)16-8-5-11-23(16)19(25)14-9-10-15(21-17(14)24)13-6-3-2-4-7-13/h2-4,6-7,9-10,16H,5,8,11H2,1H3,(H,21,24)/t16-/m0/s1
• InChIKey: AYUFYKAAQHPQHU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• 别名: 3-{[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-6-phenyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.108948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.181063
• LogD (pH = 7.4): 1.1802982
• Log P: 1.1810731
• 摩尔折射率: 97.8847 cm^3
• 极化性: 35.78549 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.31
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3