1-(2,5-dimethoxyphenyl)-N-(2-hydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 204731
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCO)c1c(ccc(c1)OC)OC
• Canonical SMILES: OCCNC(=O)c1nc(c2cc(OC)ccc2OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O4/c1-28-13-7-8-19(29-2)16(11-13)21-20-15(14-5-3-4-6-17(14)24-20)12-18(25-21)22(27)23-9-10-26/h3-8,11-12,24,26H,9-10H2,1-2H3,(H,23,27)
• InChIKey: WDQTVFVNYDQAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-N-(2-hydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-N-(2-hydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164260641
• PubChem CID: 5575200

理论计算性质

• Acid pKa: 12.163052
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3610103
• LogD (pH = 7.4): 2.3610046
• Log P: 2.361011
• 摩尔折射率: 108.9013 cm^3
• 极化性: 45.31463 Å^3
• 极化表面积: 96.47 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