N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentylthiophene-2-carboxamide

• ChemBase编号: 752138
• 分子式: C21H23NO2S
• 平均质量: 353.47782
• 单一同位素质量: 353.14494998
• SMILES: C(=O)(N(Cc1ccc(cc1)OCC#CC)C1CCCC1)c1sccc1
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1cccs1)C1CCCC1
• InChI: InChI=1S/C21H23NO2S/c1-2-3-14-24-19-12-10-17(11-13-19)16-22(18-7-4-5-8-18)21(23)20-9-6-15-25-20/h6,9-13,15,18H,4-5,7-8,14,16H2,1H3
• InChIKey: LJLAMMSYAOWDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentylthiophene-2-carboxamide
• IUPAC传统名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentylthiophene-2-carboxamide
• 别名: N-[4-(2-butyn-1-yloxy)benzyl]-N-cyclopentyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1701365
• LogD (pH = 7.4): 5.1701365
• Log P: 5.1701365
• 摩尔折射率: 102.3897 cm^3
• 极化性: 38.681797 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.09
• LOG S: -5.6
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7