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

• ChemBase编号: 205884
• 分子式: C29H27N3O3
• 平均质量: 465.54298
• 单一同位素质量: 465.20524174
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1nc(c2ccccc2C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C29H27N3O3/c1-18-8-4-5-9-20(18)27-28-22(21-10-6-7-11-23(21)31-28)17-24(32-27)29(33)30-15-14-19-12-13-25(34-2)26(16-19)35-3/h4-13,16-17,31H,14-15H2,1-3H3,(H,30,33)
• InChIKey: JOZYFOXXDDHHNH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261794
• PubChem CID: 5576155

理论计算性质

• Acid pKa: 12.382914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.577666
• LogD (pH = 7.4): 5.577665
• Log P: 5.5776687
• 摩尔折射率: 137.0178 cm^3
• 极化性: 56.13734 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7
• 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