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

• ChemBase编号: 207238
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O2/c1-13-20-17(16-5-3-4-6-18(16)24-20)11-19(23-13)21(25)22-12-14-7-9-15(26-2)10-8-14/h3-11,24H,12H2,1-2H3,(H,22,25)
• InChIKey: FBZSPAIOVDOIRQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263148
• PubChem CID: 5576948

理论计算性质

• Acid pKa: 12.916311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.031471
• LogD (pH = 7.4): 3.0315497
• Log P: 3.031552
• 摩尔折射率: 100.5857 cm^3
• 极化性: 40.757088 Å^3
• 极化表面积: 67.01 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: Derivatives & analogs of Natural Compounds