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

• ChemBase编号: 208597
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O2/c1-13-6-8-14(9-7-13)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: SVUYJLVDZOHMFW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264507
• PubChem CID: 5578150

理论计算性质

• Acid pKa: 12.398371
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.189769
• LogD (pH = 7.4): 3.1897712
• Log P: 3.189775
• 摩尔折射率: 101.0161 cm^3
• 极化性: 42.12167 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds