4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one

• ChemBase编号: 187728
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: C12=C(C(=O)OC(C2)C)CCC2N1CCc1c2cccc1
• Canonical SMILES: CC1OC(=O)C2=C(C1)N1CCc3c(C1CC2)cccc3
• InChI: InChI=1S/C17H19NO2/c1-11-10-16-14(17(19)20-11)6-7-15-13-5-3-2-4-12(13)8-9-18(15)16/h2-5,11,15H,6-10H2,1H3
• InChIKey: HQLGGOMFPAXSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-oxa-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraen-6-one
• IUPAC传统名: 4-methyl-5-oxa-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraen-6-one

登记号

• PubChem SID: 164243638
• PubChem CID: 3733041

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0927384
• LogD (pH = 7.4): 2.5304186
• Log P: 2.7114658
• 摩尔折射率: 78.9696 cm^3
• 极化性: 29.974785 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: Racemic
• 分类: Rare Derivatives of Natural Compounds