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

• ChemBase编号: 571881
• 分子式: C30H26N2O2
• 平均质量: 446.53964
• 单一同位素质量: 446.19942808
• SMILES: N(C(=O)c1ccc(cc1)c1ccccc1)(Cc1cnccc1)Cc1ccc(cc1)OCC#CC
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1ccc(cc1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C30H26N2O2/c1-2-3-20-34-29-17-11-24(12-18-29)22-32(23-25-8-7-19-31-21-25)30(33)28-15-13-27(14-16-28)26-9-5-4-6-10-26/h4-19,21H,20,22-23H2,1H3
• InChIKey: ABCAFUMKOZACJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.984328
• LogD (pH = 7.4): 6.05557
• Log P: 6.056579
• 摩尔折射率: 136.6785 cm^3
• 极化性: 53.103455 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.38
• LOG S: -7.01
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9