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

• ChemBase编号: 207591
• 分子式: C20H17N3O2
• 平均质量: 331.36788
• 单一同位素质量: 331.1320768
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ncc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H17N3O2/c1-25-14-8-6-13(7-9-14)11-22-20(24)18-10-16-15-4-2-3-5-17(15)23-19(16)12-21-18/h2-10,12,23H,11H2,1H3,(H,22,24)
• InChIKey: YPCGDAKLBMCSDJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263501
• PubChem CID: 1780180

理论计算性质

• Acid pKa: 12.414749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9001667
• LogD (pH = 7.4): 2.900178
• Log P: 2.9001818
• 摩尔折射率: 95.9942 cm^3
• 极化性: 38.9917 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