N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2,3-dimethoxy-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 561974
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2ccc(cc2)OCC#CC)c(c(OC)ccc1)OC
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1cccc(c1OC)OC)Cc1cccnc1
• InChI: InChI=1S/C26H26N2O4/c1-4-5-16-32-22-13-11-20(12-14-22)18-28(19-21-8-7-15-27-17-21)26(29)23-9-6-10-24(30-2)25(23)31-3/h6-15,17H,16,18-19H2,1-3H3
• InChIKey: UZVSUMSRZKULRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2,3-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2,3-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-[4-(2-butyn-1-yloxy)benzyl]-2,3-dimethoxy-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.02176
• LogD (pH = 7.4): 4.0930023
• Log P: 4.0940113
• 摩尔折射率: 124.4687 cm^3
• 极化性: 47.108162 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.59
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8