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

• ChemBase编号: 206836
• 分子式: C21H18ClN3O
• 平均质量: 363.84012
• 单一同位素质量: 363.11383989
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H18ClN3O/c1-13-20-17(16-4-2-3-5-18(16)25-20)12-19(24-13)21(26)23-11-10-14-6-8-15(22)9-7-14/h2-9,12,25H,10-11H2,1H3,(H,23,26)
• InChIKey: JWFIFXRWPKBMRD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262746
• PubChem CID: 5576634

理论计算性质

• Acid pKa: 12.919508
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0818467
• LogD (pH = 7.4): 4.081927
• Log P: 4.081929
• 摩尔折射率: 103.6823 cm^3
• 极化性: 41.92461 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