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

• ChemBase编号: 207206
• 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)NCCc1ccc(cc1)OC)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C29H27N3O3/c1-3-35-26-11-7-5-9-22(26)27-28-23(21-8-4-6-10-24(21)31-28)18-25(32-27)29(33)30-17-16-19-12-14-20(34-2)15-13-19/h4-15,18,31H,3,16-17H2,1-2H3,(H,30,33)
• InChIKey: OUTFCXOMJVONPQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263116
• PubChem CID: 5576911

理论计算性质

• Acid pKa: 12.199199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.4210544
• LogD (pH = 7.4): 5.421049
• Log P: 5.4210553
• 摩尔折射率: 136.7252 cm^3
• 极化性: 56.22248 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8
• 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