3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 208090
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c12c(c3c(n1C)ccc(c3)OC)ncn(c2=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1n2C)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H23N3O4/c1-24-17-7-6-15(27-2)12-16(17)20-21(24)22(26)25(13-23-20)10-9-14-5-8-18(28-3)19(11-14)29-4/h5-8,11-13H,9-10H2,1-4H3
• InChIKey: MOYZRDIHJRDKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-5-methylpyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164264000
• PubChem CID: 1782662

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7305965
• LogD (pH = 7.4): 2.7309728
• Log P: 2.7309775
• 摩尔折射率: 112.414 cm^3
• 极化性: 42.78475 Å^3
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 6
• 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