12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraen-14-one

• ChemBase编号: 187822
• 分子式: C16H17NO2
• 平均质量: 255.31168
• 单一同位素质量: 255.12592879
• SMILES: N12C3=C(C(=O)OC3C)CCC1c1c(CC2)cccc1
• Canonical SMILES: CC1OC(=O)C2=C1N1CCc3c(C1CC2)cccc3
• InChI: InChI=1S/C16H17NO2/c1-10-15-13(16(18)19-10)6-7-14-12-5-3-2-4-11(12)8-9-17(14)15/h2-5,10,14H,6-9H2,1H3
• InChIKey: DVDVRSQNQHHPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,11(15)-tetraen-14-one
• IUPAC传统名: 12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,11(15)-tetraen-14-one

登记号

• PubChem SID: 164243732
• PubChem CID: 125981

理论计算性质

• Acid pKa: 15.230716
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9305564
• LogD (pH = 7.4): 2.6287909
• Log P: 2.6515062
• 摩尔折射率: 74.1042 cm^3
• 极化性: 28.132727 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Isomers (1:1)
• 分类: Rare Derivatives of Natural Compounds