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

• ChemBase编号: 210313
• 分子式: C28H25N3O
• 平均质量: 419.5176
• 单一同位素质量: 419.19976244
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C28H25N3O/c1-19-13-15-21(16-14-19)26-27-23(22-11-5-6-12-24(22)30-27)18-25(31-26)28(32)29-17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16,18,30H,7,10,17H2,1H3,(H,29,32)
• InChIKey: XEHGDJBUDNEFRK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266223
• PubChem CID: 5579629

理论计算性质

• Acid pKa: 12.400134
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.337574
• LogD (pH = 7.4): 6.337576
• Log P: 6.33758
• 摩尔折射率: 128.6924 cm^3
• 极化性: 53.072628 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 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