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

• ChemBase编号: 206996
• 分子式: C25H20N4O2
• 平均质量: 408.4519
• 单一同位素质量: 408.1586259
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1cnccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H20N4O2/c1-31-22-11-5-3-9-18(22)23-24-19(17-8-2-4-10-20(17)28-24)13-21(29-23)25(30)27-15-16-7-6-12-26-14-16/h2-14,28H,15H2,1H3,(H,27,30)
• InChIKey: QEGDQLBOWTWCAW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262906
• PubChem CID: 5576767

理论计算性质

• Acid pKa: 12.196732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6430566
• LogD (pH = 7.4): 3.7145655
• Log P: 3.715585
• 摩尔折射率: 118.6015 cm^3
• 极化性: 49.113255 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 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