1-[4-methoxy-3-(3-methyl-4-nitrophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 194649
• 分子式: C27H25N3O6
• 平均质量: 487.5039
• 单一同位素质量: 487.17433554
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)COc1cc(c([N+](=O)[O-])cc1)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1COc1ccc(c(c1)C)[N+](=O)[O-])C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C27H25N3O6/c1-15-11-18(8-9-23(15)30(33)34)36-14-17-12-16(7-10-24(17)35-2)25-26-20(13-22(29-25)27(31)32)19-5-3-4-6-21(19)28-26/h3-12,22,25,28-29H,13-14H2,1-2H3,(H,31,32)
• InChIKey: FDZGIBMCXYYELL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250559
• PubChem CID: 3831273

理论计算性质

• Acid pKa: 1.3990988
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.4589045
• LogD (pH = 7.4): 2.4099617
• Log P: 2.4593
• 摩尔折射率: 133.5972 cm^3
• 极化性: 52.03519 Å^3
• 极化表面积: 129.4 Å^2
• 可自由旋转的化学键: 7
• 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