(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(1,3-thiazol-4-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 471784
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)Nc2cc(c3ncsc3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H21N5O2S/c1-12(2)17-22-18(26-23-17)16-7-4-8-24(16)19(25)21-14-6-3-5-13(9-14)15-10-27-11-20-15/h3,5-6,9-12,16H,4,7-8H2,1-2H3,(H,21,25)/t16-/m0/s1
• InChIKey: BKUDQTDMEKMCEY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(1,3-thiazol-4-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(1,3-thiazol-4-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: (2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(1,3-thiazol-4-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.119921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.062378
• LogD (pH = 7.4): 4.0624523
• Log P: 4.062454
• 摩尔折射率: 105.0315 cm^3
• 极化性: 40.020382 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.93
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4