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

• ChemBase编号: 209820
• 分子式: C28H25N3O2
• 平均质量: 435.517
• 单一同位素质量: 435.19467706
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H25N3O2/c1-18-7-11-20(12-8-18)26-27-23(22-5-3-4-6-24(22)30-27)17-25(31-26)28(32)29-16-15-19-9-13-21(33-2)14-10-19/h3-14,17,30H,15-16H2,1-2H3,(H,29,32)
• InChIKey: DHGCGNYPUIJTCE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265730
• PubChem CID: 5578888

理论计算性质

• Acid pKa: 12.399929
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.735334
• LogD (pH = 7.4): 5.7353363
• Log P: 5.73534
• 摩尔折射率: 130.5546 cm^3
• 极化性: 53.67247 Å^3
• 极化表面积: 67.01 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