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

• ChemBase编号: 206580
• 分子式: C28H25N3O3
• 平均质量: 451.5164
• 单一同位素质量: 451.18959168
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1ccc(cc1)OC)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C28H25N3O3/c1-3-34-25-11-7-5-9-21(25)26-27-22(20-8-4-6-10-23(20)30-27)16-24(31-26)28(32)29-17-18-12-14-19(33-2)15-13-18/h4-16,30H,3,17H2,1-2H3,(H,29,32)
• InChIKey: XEAQYOMZTLNFIS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262490
• PubChem CID: 5576321

理论计算性质

• Acid pKa: 12.195998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.1323934
• LogD (pH = 7.4): 5.132388
• Log P: 5.1323943
• 摩尔折射率: 131.9702 cm^3
• 极化性: 54.373337 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