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

• ChemBase编号: 547095
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: CCc1nc(sc1C(=O)NCCc1noc(n1)C1CCCC1)N
• InChI: InChI=1S/C15H21N5O2S/c1-2-10-12(23-15(16)18-10)13(21)17-8-7-11-19-14(22-20-11)9-5-3-4-6-9/h9H,2-8H2,1H3,(H2,16,18)(H,17,21)
• InChIKey: LSQRCQKHOYRIKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.35609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4700177
• LogD (pH = 7.4): 2.4721267
• Log P: 2.472154
• 摩尔折射率: 88.8984 cm^3
• 极化性: 32.59292 Å^3
• 极化表面积: 106.93 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: 1.37
• LOG S: -2.82
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 6