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

• ChemBase编号: 624030
• 分子式: C25H24N2O3
• 平均质量: 400.46966
• 单一同位素质量: 400.17869264
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1cnccc1)Cc1ccc(cc1)OCC#CC
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C25H24N2O3/c1-3-4-16-30-22-13-11-20(12-14-22)18-27(19-21-8-7-15-26-17-21)25(28)23-9-5-6-10-24(23)29-2/h5-15,17H,16,18-19H2,1-2H3
• InChIKey: WRYOVUJPKGNYAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1794314
• LogD (pH = 7.4): 4.2506733
• Log P: 4.2516828
• 摩尔折射率: 118.0055 cm^3
• 极化性: 44.592087 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.92
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8