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

• ChemBase编号: 475726
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: N1(C(=O)c2ocnc2)[C@H](C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cnco1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H18N4O4/c25-19(16-7-4-10-24(16)20(26)18-12-22-13-27-18)23-15-6-1-2-8-17(15)28-14-5-3-9-21-11-14/h1-3,5-6,8-9,11-13,16H,4,7,10H2,(H,23,25)/t16-/m0/s1
• InChIKey: VJAOJIBYIOJXFT-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.786257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8992999
• LogD (pH = 7.4): 0.9451422
• Log P: 0.94578445
• 摩尔折射率: 101.2488 cm^3
• 极化性: 37.904945 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: -0.56
• LOG S: -2.79
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5