(2S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 445152
• 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)ncoc1C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ncoc1C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H20N4O4/c1-14-19(23-13-28-14)21(27)25-11-5-8-17(25)20(26)24-16-7-2-3-9-18(16)29-15-6-4-10-22-12-15/h2-4,6-7,9-10,12-13,17H,5,8,11H2,1H3,(H,24,26)/t17-/m0/s1
• InChIKey: HOSDLQLKMIDGTF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-methyl-1,3-oxazol-4-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): 1.5647106
• LogD (pH = 7.4): 1.6105528
• Log P: 1.611195
• 摩尔折射率: 106.149 cm^3
• 极化性: 39.66475 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: -0.1
• LOG S: -3.29
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5