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

• ChemBase编号: 187736
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1ccc([N+](=O)[O-])cc1)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)[N+](=O)[O-])C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C26H25N3O5/c1-32-20-8-9-23-22(14-20)21-11-12-27-25(26(21)28-23)16-3-10-24(33-2)17(13-16)15-34-19-6-4-18(5-7-19)29(30)31/h3-10,13-14,25,27-28H,11-12,15H2,1-2H3
• InChIKey: UFZICYSLNXTLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-[4-methoxy-3-(4-nitrophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 6-methoxy-1-[4-methoxy-3-(4-nitrophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

登记号

• PubChem SID: 164243646
• PubChem CID: 3878442

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9275002
• LogD (pH = 7.4): 3.6499448
• Log P: 4.56593
• 摩尔折射率: 129.1893 cm^3
• 极化性: 50.353374 Å^3
• 极化表面积: 101.33 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

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