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

• ChemBase编号: 205424
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nc(c2cc(OC)c(c(c2)OC)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O5/c1-29-18-10-13(11-19(30-2)22(18)31-3)20-21-15(14-6-4-5-7-16(14)25-21)12-17(26-20)23(28)24-8-9-27/h4-7,10-12,25,27H,8-9H2,1-3H3,(H,24,28)
• InChIKey: ZHVOYMKGYNSRLP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261334
• PubChem CID: 5575848

理论计算性质

• Acid pKa: 12.35074
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2033353
• LogD (pH = 7.4): 2.2033355
• Log P: 2.2033398
• 摩尔折射率: 115.3645 cm^3
• 极化性: 47.80769 Å^3
• 极化表面积: 105.7 Å^2
• 可自由旋转的化学键: 7
• 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