2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 452656
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1nc(on1)Cc1sccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C17H21N5O2S/c1-11(2)16-18-6-7-22(16)12(3)17(23)19-10-14-20-15(24-21-14)9-13-5-4-8-25-13/h4-8,11-12H,9-10H2,1-3H3,(H,19,23)
• InChIKey: KZCQSMGRZCPGDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.254633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8553092
• LogD (pH = 7.4): 2.7449868
• Log P: 2.8807225
• 摩尔折射率: 95.6409 cm^3
• 极化性: 35.939888 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 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: -3.03
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7