2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentylacetamide

• ChemBase编号: 818742
• 分子式: C25H27NO4
• 平均质量: 405.48618
• 单一同位素质量: 405.19400835
• SMILES: C(=O)(N(Cc1ccc(cc1)OCC#CC)C1CCCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)Cc1ccc2c(c1)OCO2)C1CCCC1
• InChI: InChI=1S/C25H27NO4/c1-2-3-14-28-22-11-8-19(9-12-22)17-26(21-6-4-5-7-21)25(27)16-20-10-13-23-24(15-20)30-18-29-23/h8-13,15,21H,4-7,14,16-18H2,1H3
• InChIKey: MYJWAEAKENVFHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentylacetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-cyclopentylacetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-[4-(2-butyn-1-yloxy)benzyl]-N-cyclopentylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.860654
• LogD (pH = 7.4): 4.860654
• Log P: 4.860654
• 摩尔折射率: 115.3181 cm^3
• 极化性: 44.535213 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.62
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8