N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205645
• 分子式: C21H17Cl2N3O
• 平均质量: 398.28518
• 单一同位素质量: 397.07486754
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H17Cl2N3O/c1-12-20-16(15-4-2-3-5-18(15)26-20)11-19(25-12)21(27)24-9-8-13-6-7-14(22)10-17(13)23/h2-7,10-11,26H,8-9H2,1H3,(H,24,27)
• InChIKey: QFRZTJJTGBBVSB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261555
• PubChem CID: 5576004

理论计算性质

• Acid pKa: 12.919507
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.685891
• LogD (pH = 7.4): 4.6859717
• Log P: 4.6859736
• 摩尔折射率: 108.4871 cm^3
• 极化性: 43.758636 Å^3
• 极化表面积: 57.78 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