(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 737286
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@H](C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H23N5O3/c1-14-12-18(29-24-14)13-20(27)26-10-3-4-19(26)21(28)23-16-5-7-17(8-6-16)25-11-9-22-15(25)2/h5-9,11-12,19H,3-4,10,13H2,1-2H3,(H,23,28)/t19-/m0/s1
• InChIKey: RHWBIUDYPRRWBD-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(3-methylisoxazol-5-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.513754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.131399
• LogD (pH = 7.4): 0.94937336
• Log P: 1.0835885
• 摩尔折射率: 118.9295 cm^3
• 极化性: 41.099197 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.67
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5