(2S)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-hydroxy-3-phenylpropanamide

• ChemBase编号: 571242
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(onc1CCNC(=O)[C@H](Cc1ccccc1)O)C1CCCC1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H23N3O3/c22-15(12-13-6-2-1-3-7-13)17(23)19-11-10-16-20-18(24-21-16)14-8-4-5-9-14/h1-3,6-7,14-15,22H,4-5,8-12H2,(H,19,23)/t15-/m0/s1
• InChIKey: LLMVISUEEOTZHT-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-hydroxy-3-phenylpropanamide
• IUPAC传统名: (2S)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-hydroxy-3-phenylpropanamide
• 别名: (2S)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-hydroxy-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.080222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6003523
• LogD (pH = 7.4): 2.6003516
• Log P: 2.6003523
• 摩尔折射率: 90.6584 cm^3
• 极化性: 34.487667 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.37
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7