1-ethyl-4-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 602924
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(onc1c1cnccc1)[C@H]1N(C(=O)c2cc(=O)n(cc2)CC)CCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC[C@H]1c1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H19N5O3/c1-2-23-10-7-13(11-16(23)25)19(26)24-9-4-6-15(24)18-21-17(22-27-18)14-5-3-8-20-12-14/h3,5,7-8,10-12,15H,2,4,6,9H2,1H3/t15-/m0/s1
• InChIKey: HBQAUQXKFZDJHA-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2819258
• LogD (pH = 7.4): 1.287627
• Log P: 1.2877003
• 摩尔折射率: 110.4016 cm^3
• 极化性: 37.428005 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.24
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4