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

• ChemBase编号: 204617
• 分子式: C20H15Cl2N3O
• 平均质量: 384.2586
• 单一同位素质量: 383.05921748
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1cc(c(cc1)Cl)Cl)C
• Canonical SMILES: O=C(c1nc(C)c2c(c1)c1ccccc1[nH]2)NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C20H15Cl2N3O/c1-11-19-14(13-4-2-3-5-17(13)25-19)9-18(24-11)20(26)23-10-12-6-7-15(21)16(22)8-12/h2-9,25H,10H2,1H3,(H,23,26)
• InChIKey: CYJUHVNBONNGFO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260527
• PubChem CID: 5575000

理论计算性质

• Acid pKa: 12.916171
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3972316
• LogD (pH = 7.4): 4.3973103
• Log P: 4.3973126
• 摩尔折射率: 103.7321 cm^3
• 极化性: 41.93962 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 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