5,6-dimethoxy-2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1H-indole

• ChemBase编号: 220922
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c1(n(c2c(c1)cc(c(c2)OC)OC)C)C(=O)N1Cc2c([nH]c3c2cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cc2c(n1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H25N3O4/c1-26-20-12-23(31-4)22(30-3)10-14(20)9-21(26)24(28)27-8-7-19-17(13-27)16-11-15(29-2)5-6-18(16)25-19/h5-6,9-12,25H,7-8,13H2,1-4H3
• InChIKey: SMQVSHGLTYURFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1H-indole
• IUPAC传统名: 5,6-dimethoxy-2-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methylindole

登记号

• PubChem SID: 164276832
• PubChem CID: 42507017

理论计算性质

• Acid pKa: 15.842728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5950868
• LogD (pH = 7.4): 2.5950868
• Log P: 2.5950868
• 摩尔折射率: 119.1767 cm^3
• 极化性: 47.27643 Å^3
• 极化表面积: 68.72 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

• 分类: Derivatives & analogs of Natural Compounds