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

• ChemBase编号: 209281
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nc(c2ccc(cc2)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O3/c1-27-14-8-6-13(7-9-14)19-20-16(15-4-2-3-5-17(15)23-20)12-18(24-19)21(26)22-10-11-25/h2-9,12,23,25H,10-11H2,1H3,(H,22,26)
• InChIKey: WQSGOIPYYOJFTR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265191
• PubChem CID: 5578411

理论计算性质

• Acid pKa: 12.411361
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5186758
• LogD (pH = 7.4): 2.5186787
• Log P: 2.5186822
• 摩尔折射率: 102.4381 cm^3
• 极化性: 42.823586 Å^3
• 极化表面积: 87.24 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