1-(2,4-dichlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

• ChemBase编号: 187934
• 分子式: C19H18Cl2N2O2
• 平均质量: 377.26442
• 单一同位素质量: 376.07453319
• SMILES: c12[nH]c3c(c1CCNC2c1c(cc(cc1)Cl)Cl)cccc3.C(=O)(O)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)C1NCCc2c1[nH]c1c2cccc1.CC(=O)O
• InChI: InChI=1S/C17H14Cl2N2.C2H4O2/c18-10-5-6-13(14(19)9-10)16-17-12(7-8-20-16)11-3-1-2-4-15(11)21-17;1-2(3)4/h1-6,9,16,20-21H,7-8H2;1H3,(H,3,4)
• InChIKey: GWBDDQOUIYOIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dichlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid
• IUPAC传统名: 1-(2,4-dichlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

登记号

• PubChem SID: 164243844
• PubChem CID: 52993560

理论计算性质

• Acid pKa: 16.278505
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 2.6298392
• LogD (pH = 7.4): 4.245013
• Log P: 4.582576
• 摩尔折射率: 87.472 cm^3
• 极化性: 35.099983 Å^3
• 极化表面积: 27.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 分类: Derivatives & analogs of Natural Compounds