2-(4-methylbenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 187321
• 分子式: C19H18N2O
• 平均质量: 290.35902
• 单一同位素质量: 290.14191321
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H18N2O/c1-13-6-8-14(9-7-13)19(22)21-11-10-18-16(12-21)15-4-2-3-5-17(15)20-18/h2-9,20H,10-12H2,1H3
• InChIKey: GHELRGBBTFCZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylbenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 2-(4-methylbenzoyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

登记号

• PubChem SID: 164243231
• PubChem CID: 698907

理论计算性质

• Acid pKa: 15.514107
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3390825
• LogD (pH = 7.4): 3.339083
• Log P: 3.339083
• 摩尔折射率: 88.9676 cm^3
• 极化性: 34.56395 Å^3
• 极化表面积: 36.1 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

• 分类: Derivatives & analogs of Natural Compounds