5-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 335648
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CC#CCC)C(=O)NCC)ncoc1CC
• Canonical SMILES: CCC#CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ncoc1CC
• InChI: InChI=1S/C18H26N4O3/c1-4-7-8-9-22-11-13(10-14(22)17(23)19-6-3)21-18(24)16-15(5-2)25-12-20-16/h12-14H,4-6,9-11H2,1-3H3,(H,19,23)(H,21,24)/t13-,14-/m0/s1
• InChIKey: PZGWIJMSPALKSP-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• 别名: (4S)-N-ethyl-4-{[(5-ethyl-1,3-oxazol-4-yl)carbonyl]amino}-1-pent-2-yn-1-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.187082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5708147
• LogD (pH = 7.4): 1.0263964
• Log P: 1.0367968
• 摩尔折射率: 95.6093 cm^3
• 极化性: 35.808453 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.14
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8