1-(2-hydroxynaphthalen-1-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 188543
• 分子式: C22H18N2O3
• 平均质量: 358.38992
• 单一同位素质量: 358.13174245
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c2c(ccc1O)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2c(O)ccc3c2cccc3)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H18N2O3/c25-18-10-9-12-5-1-2-6-13(12)19(18)21-20-15(11-17(24-21)22(26)27)14-7-3-4-8-16(14)23-20/h1-10,17,21,23-25H,11H2,(H,26,27)
• InChIKey: CEKACLSWRGWQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxynaphthalen-1-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-(2-hydroxynaphthalen-1-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164244453
• PubChem CID: 3834425

理论计算性质

• Acid pKa: 1.8609838
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.2789973
• LogD (pH = 7.4): 1.179431
• Log P: 1.2797922
• 摩尔折射率: 102.1234 cm^3
• 极化性: 41.948128 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds