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

• ChemBase编号: 182817
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)O)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1O)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H18N2O4/c1-25-16-8-10(6-7-15(16)22)17-18-12(9-14(21-17)19(23)24)11-4-2-3-5-13(11)20-18/h2-8,14,17,20-22H,9H2,1H3,(H,23,24)
• InChIKey: FJJFUMBHEOHXLC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238727
• PubChem CID: 2828329

理论计算性质

• Acid pKa: 1.55523
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.13779211
• LogD (pH = 7.4): 0.07920461
• Log P: 0.13825653
• 摩尔折射率: 92.1364 cm^3
• 极化性: 36.908424 Å^3
• 极化表面积: 94.58 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

• 分类: Derivatives & analogs of Natural Compounds