N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentyl-5-methylthiophene-2-carboxamide

• ChemBase编号: 568107
• 分子式: C22H25NO2S
• 平均质量: 367.5044
• 单一同位素质量: 367.16060005
• SMILES: C(=O)(c1sc(cc1)C)N(Cc1ccc(cc1)OCC#CC)C1CCCC1
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1ccc(s1)C)C1CCCC1
• InChI: InChI=1S/C22H25NO2S/c1-3-4-15-25-20-12-10-18(11-13-20)16-23(19-7-5-6-8-19)22(24)21-14-9-17(2)26-21/h9-14,19H,5-8,15-16H2,1-2H3
• InChIKey: NJGNLNBWYGLHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentyl-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentyl-5-methylthiophene-2-carboxamide
• 别名: N-[4-(2-butyn-1-yloxy)benzyl]-N-cyclopentyl-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.815997
• LogD (pH = 7.4): 5.815997
• Log P: 5.815997
• 摩尔折射率: 107.446 cm^3
• 极化性: 40.44286 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: 5.59
• LOG S: -6.04
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7