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

• ChemBase编号: 184157
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H18N2O3/c1-24-12-6-4-5-11(9-12)17-18-14(10-16(21-17)19(22)23)13-7-2-3-8-15(13)20-18/h2-9,16-17,20-21H,10H2,1H3,(H,22,23)
• InChIKey: PVTSPWQHECKMLA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240067
• PubChem CID: 629457

理论计算性质

• Acid pKa: 1.7610103
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.44408628
• LogD (pH = 7.4): 0.39451814
• Log P: 0.44440743
• 摩尔折射率: 90.1555 cm^3
• 极化性: 36.31261 Å^3
• 极化表面积: 74.35 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