1-[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 187059
• 分子式: C24H20BrN3O3
• 平均质量: 478.3379
• 单一同位素质量: 477.06880352
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(OCc2ncccc2)ccc(c1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(c(c1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O)OCc1ccccn1
• InChI: InChI=1S/C24H20BrN3O3/c25-14-8-9-21(31-13-15-5-3-4-10-26-15)18(11-14)23-22-17(12-20(28-23)24(29)30)16-6-1-2-7-19(16)27-22/h1-11,20,23,27-28H,12-13H2,(H,29,30)
• InChIKey: CGBMNTFDANGFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164242969
• PubChem CID: 3750850

理论计算性质

• Acid pKa: 0.90564495
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7870386
• LogD (pH = 7.4): 1.6421897
• Log P: 1.7871721
• 摩尔折射率: 119.7118 cm^3
• 极化性: 47.67873 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5
• 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