N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 314127
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: c1(nc(sc1)NC)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: CNc1scc(n1)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H19N5O2S/c1-15-14-17-10(8-22-14)12(20)16-7-6-11-18-13(21-19-11)9-4-2-3-5-9/h8-9H,2-7H2,1H3,(H,15,17)(H,16,20)
• InChIKey: DNSOGUMGCUPVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.687983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.17329
• LogD (pH = 7.4): 2.1732981
• Log P: 2.1732981
• 摩尔折射率: 85.0173 cm^3
• 极化性: 30.843512 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.03
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6