N-[(2,4-dichlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 206834
• 分子式: C27H21Cl2N3O3
• 平均质量: 506.37994
• 单一同位素质量: 505.09599691
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OC)OC)C(=O)NCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1cc(ccc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C27H21Cl2N3O3/c1-34-23-10-8-15(11-24(23)35-2)25-26-19(18-5-3-4-6-21(18)31-26)13-22(32-25)27(33)30-14-16-7-9-17(28)12-20(16)29/h3-13,31H,14H2,1-2H3,(H,30,33)
• InChIKey: STNOAQAZPFRAJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262744
• PubChem CID: 5576631

理论计算性质

• Acid pKa: 12.379318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.98367
• LogD (pH = 7.4): 5.9836717
• Log P: 5.9836755
• 摩尔折射率: 136.8312 cm^3
• 极化性: 56.147953 Å^3
• 极化表面积: 76.24 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