6-methyl-5-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase编号: 187066
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: c12c(c(c(c(=O)o2)CCC)C)cc2c3c1CCCN3CCC2
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C19H23NO2/c1-3-6-14-12(2)16-11-13-7-4-9-20-10-5-8-15(17(13)20)18(16)22-19(14)21/h11H,3-10H2,1-2H3
• InChIKey: KWAZUHOVFSJZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-propyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC传统名: 6-methyl-5-propyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one

登记号

• PubChem SID: 164242976
• PubChem CID: 933276

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4385705
• LogD (pH = 7.4): 4.4443264
• Log P: 4.4444003
• 摩尔折射率: 89.6395 cm^3
• 极化性: 33.638466 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 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