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

• ChemBase编号: 206873
• 分子式: C26H22N4O2
• 平均质量: 422.47848
• 单一同位素质量: 422.17427596
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1cnccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C26H22N4O2/c1-2-32-23-12-6-4-10-19(23)24-25-20(18-9-3-5-11-21(18)29-25)14-22(30-24)26(31)28-16-17-8-7-13-27-15-17/h3-15,29H,2,16H2,1H3,(H,28,31)
• InChIKey: JYTKROSKPQCWTB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262783
• PubChem CID: 5576661

理论计算性质

• Acid pKa: 12.195927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9998646
• LogD (pH = 7.4): 4.0713735
• Log P: 4.072393
• 摩尔折射率: 123.3501 cm^3
• 极化性: 50.960163 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds