(2S)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 681608
• 分子式: C20H20N4O3S
• 平均质量: 396.4628
• 单一同位素质量: 396.12561152
• SMILES: c1(C(=O)N2[C@H](C(=O)Nc3ccc(c4ncsc4)cc3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H20N4O3S/c1-2-17-18(21-11-27-17)20(26)24-9-3-4-16(24)19(25)23-14-7-5-13(6-8-14)15-10-28-12-22-15/h5-8,10-12,16H,2-4,9H2,1H3,(H,23,25)/t16-/m0/s1
• InChIKey: KFTQCZOXMKEEBO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(5-ethyl-1,3-oxazole-4-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.043621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5429032
• LogD (pH = 7.4): 2.5429692
• Log P: 2.5429711
• 摩尔折射率: 106.5617 cm^3
• 极化性: 40.770737 Å^3
• 极化表面积: 88.33 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: 1.42
• LOG S: -3.3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5