3-cyclopropyl-5-[(2S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 721332
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1c(onc1C1CC1)[C@H]1N(Cc2nc(cs2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1csc(n1)CN1CCC[C@H]1c1onc(n1)C1CC1
• InChI: InChI=1S/C19H20N4OS/c1-2-5-13(6-3-1)15-12-25-17(20-15)11-23-10-4-7-16(23)19-21-18(22-24-19)14-8-9-14/h1-3,5-6,12,14,16H,4,7-11H2/t16-/m0/s1
• InChIKey: ZUXPWPJNSWCZNE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[(2S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-cyclopropyl-5-[(2S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-cyclopropyl-5-{(2S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5291936
• LogD (pH = 7.4): 4.170328
• Log P: 4.1894555
• 摩尔折射率: 97.7659 cm^3
• 极化性: 38.469074 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 2.94
• LOG S: -3.27
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5