N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-7-carboxamide

• ChemBase编号: 598985
• 分子式: C28H27N3O2
• 平均质量: 437.53288
• 单一同位素质量: 437.21032712
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1cnccc1)Cc1ccc(cc1)OCC#CC)C)C
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1cccc2c1[nH]c(c2C)C)Cc1cccnc1
• InChI: InChI=1S/C28H27N3O2/c1-4-5-16-33-24-13-11-22(12-14-24)18-31(19-23-8-7-15-29-17-23)28(32)26-10-6-9-25-20(2)21(3)30-27(25)26/h6-15,17,30H,16,18-19H2,1-3H3
• InChIKey: ZIDSXXYSYGHNSY-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-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-7-carboxamide
• IUPAC传统名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-7-carboxamide
• 别名: N-[4-(2-butyn-1-yloxy)benzyl]-2,3-dimethyl-N-(3-pyridinylmethyl)-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.077705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.148847
• LogD (pH = 7.4): 5.2200894
• Log P: 5.2210984
• 摩尔折射率: 132.8197 cm^3
• 极化性: 50.844112 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.73
• LOG S: -7.4
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8