N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 861616
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cnc(s1)CN1CCCC1)C)C
• InChI: InChI=1S/C17H25N5O2S/c1-11(2)8-14-20-17(24-21-14)12(3)19-16(23)13-9-18-15(25-13)10-22-6-4-5-7-22/h9,11-12H,4-8,10H2,1-3H3,(H,19,23)
• InChIKey: MTVORUXJGSPHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.189853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2871472
• LogD (pH = 7.4): 2.2903886
• Log P: 2.3439708
• 摩尔折射率: 97.8868 cm^3
• 极化性: 36.703068 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.46
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7