N-(4-chlorophenyl)-2-{5-oxo-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indol-4-yl}acetamide hydrochloride

• ChemBase编号: 216287
• 分子式: C20H19Cl2N3O2
• 平均质量: 404.28976
• 单一同位素质量: 403.08543222
• SMILES: c12[nH]c3c(c1CCNC(C2=O)CC(=O)Nc1ccc(Cl)cc1)cccc3.Cl
• Canonical SMILES: Clc1ccc(cc1)NC(=O)CC1NCCc2c(C1=O)[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C20H18ClN3O2.ClH/c21-12-5-7-13(8-6-12)23-18(25)11-17-20(26)19-15(9-10-22-17)14-3-1-2-4-16(14)24-19;/h1-8,17,22,24H,9-11H2,(H,23,25);1H
• InChIKey: IQTQNFNIPXTAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chlorophenyl)-2-{5-oxo-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indol-4-yl}acetamide hydrochloride
• IUPAC传统名: N-(4-chlorophenyl)-2-{5-oxo-1H,2H,3H,4H,6H-azepino[4,5-b]indol-4-yl}acetamide hydrochloride

登记号

• PubChem SID: 164272197
• PubChem CID: 71753255

理论计算性质

• Acid pKa: 13.203253
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.291895
• LogD (pH = 7.4): 3.0371883
• Log P: 3.0632944
• 摩尔折射率: 102.4801 cm^3
• 极化性: 40.00774 Å^3
• 极化表面积: 73.99 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds