1-(2-phenylethyl)-N-(3-phenylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 206887
• 分子式: C29H27N3O
• 平均质量: 433.54418
• 单一同位素质量: 433.2154125
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCCc1ccccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2)NCCCc1ccccc1
• InChI: InChI=1S/C29H27N3O/c33-29(30-19-9-14-21-10-3-1-4-11-21)27-20-24-23-15-7-8-16-25(23)32-28(24)26(31-27)18-17-22-12-5-2-6-13-22/h1-8,10-13,15-16,20,32H,9,14,17-19H2,(H,30,33)
• InChIKey: AOMVDASPOTVIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-N-(3-phenylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2-phenylethyl)-N-(3-phenylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164262797
• PubChem CID: 5576676

理论计算性质

• Acid pKa: 12.842571
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.20131
• LogD (pH = 7.4): 6.2013597
• Log P: 6.2013617
• 摩尔折射率: 132.8014 cm^3
• 极化性: 53.3925 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds