3-(propan-2-yl)-5-[(2S)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 550162
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1[C@H](c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)c1csc(n1)c1cccs1
• InChI: InChI=1S/C17H18N4O2S2/c1-10(2)14-19-15(23-20-14)12-5-3-7-21(12)17(22)11-9-25-16(18-11)13-6-4-8-24-13/h4,6,8-10,12H,3,5,7H2,1-2H3/t12-/m0/s1
• InChIKey: LTOMFRQDKOJDLL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-[(2S)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[(2S)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-((2S)-1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-2-pyrrolidinyl)-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): 3.8443885
• LogD (pH = 7.4): 3.8443885
• Log P: 3.8443885
• 摩尔折射率: 107.4255 cm^3
• 极化性: 36.771828 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 1.5
• LOG S: -3.21
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4