16-[(3-methoxypropyl)amino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase编号: 185712
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)ccc3)C)NCCCOC
• Canonical SMILES: COCCCNc1c(=O)n(C)c2c3c1c1ccccc1c(=O)c3ccc2
• InChI: InChI=1S/C21H20N2O3/c1-23-16-10-5-9-15-17(16)18(13-7-3-4-8-14(13)20(15)24)19(21(23)25)22-11-6-12-26-2/h3-5,7-10,22H,6,11-12H2,1-2H3
• InChIKey: LTDAPTRKLVDOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16-[(3-methoxypropyl)amino]-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC传统名: 16-[(3-methoxypropyl)amino]-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

登记号

• PubChem SID: 164241622
• PubChem CID: 1572057

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.942032
• LogD (pH = 7.4): 1.9420731
• Log P: 1.9420736
• 摩尔折射率: 110.7737 cm^3
• 极化性: 38.091774 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 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