(2S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 824627
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(C(=O)N2[C@H](C(=O)Nc3c(Oc4cnccc4)cccc3)CCC2)noc(c1)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1noc(c1)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H20N4O4/c1-14-12-17(24-29-14)21(27)25-11-5-8-18(25)20(26)23-16-7-2-3-9-19(16)28-15-6-4-10-22-13-15/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,23,26)/t18-/m0/s1
• InChIKey: NXLMICPRXOULDR-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-methylisoxazol-3-yl)carbonyl]-N-[2-(pyridin-3-yloxy)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.786264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9873645
• LogD (pH = 7.4): 2.0332067
• Log P: 2.033849
• 摩尔折射率: 106.8816 cm^3
• 极化性: 39.66771 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.25
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5