6,7-dimethoxy-3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1,3-dihydro-2-benzofuran-1-one

• ChemBase编号: 221005
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C22H22N2O5/c1-26-12-4-6-16-15(10-12)13-8-9-24(11-17(13)23-16)21-14-5-7-18(27-2)20(28-3)19(14)22(25)29-21/h4-7,10,21,23H,8-9,11H2,1-3H3
• InChIKey: KGTLBFXJXLNEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1,3-dihydro-2-benzofuran-1-one
• IUPAC传统名: 6,7-dimethoxy-3-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3H-2-benzofuran-1-one

登记号

• PubChem SID: 164276915
• PubChem CID: 42648718

理论计算性质

• Acid pKa: 15.323767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1825829
• LogD (pH = 7.4): 3.1825836
• Log P: 3.1825836
• 摩尔折射率: 107.6704 cm^3
• 极化性: 42.601154 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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