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

• ChemBase编号: 208107
• 分子式: C28H25N3O3
• 平均质量: 451.5164
• 单一同位素质量: 451.18959168
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nc(c2ccc(cc2)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H25N3O3/c1-33-20-11-7-18(8-12-20)15-16-29-28(32)25-17-23-22-5-3-4-6-24(22)30-27(23)26(31-25)19-9-13-21(34-2)14-10-19/h3-14,17,30H,15-16H2,1-2H3,(H,29,32)
• InChIKey: MXYDKANYHCXEAL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264017
• PubChem CID: 5577766

理论计算性质

• Acid pKa: 12.412929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.064241
• LogD (pH = 7.4): 5.064244
• Log P: 5.0642476
• 摩尔折射率: 131.9766 cm^3
• 极化性: 54.368187 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