N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 683494
• 分子式: C17H24N6O4
• 平均质量: 376.41026
• 单一同位素质量: 376.18590328
• SMILES: c1(c(nc(o1)C)C)C(=O)N[C@H]1C[C@H](N(Cc2nc(no2)C)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(n1)C)NC(=O)c1oc(nc1C)C
• InChI: InChI=1S/C17H24N6O4/c1-5-18-16(24)13-6-12(7-23(13)8-14-20-10(3)22-27-14)21-17(25)15-9(2)19-11(4)26-15/h12-13H,5-8H2,1-4H3,(H,18,24)(H,21,25)/t12-,13-/m0/s1
• InChIKey: GFDJTIYXPIHXGC-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.861179
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0982745
• LogD (pH = 7.4): -1.0515504
• Log P: -1.0509208
• 摩尔折射率: 96.7154 cm^3
• 极化性: 36.059254 Å^3
• 极化表面积: 126.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -1.84
• LOG S: -1.68
• 极化表面积: 126.39 Å^2
• 可自由旋转的化学键: 6