13,14-dimethoxy-4,4-dimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraen-6-one

• ChemBase编号: 187768
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: C12=C(C(=O)CC(C2)(C)C)CCC2N1CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2CCC2=C1CC(CC2=O)(C)C
• InChI: InChI=1S/C21H27NO3/c1-21(2)11-17-14(18(23)12-21)5-6-16-15-10-20(25-4)19(24-3)9-13(15)7-8-22(16)17/h9-10,16H,5-8,11-12H2,1-4H3
• InChIKey: ZYBOHQVDOFAGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13,14-dimethoxy-4,4-dimethyl-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: 13,14-dimethoxy-4,4-dimethyl-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: 164243678
• PubChem CID: 3703210

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.454854
• LogD (pH = 7.4): 3.2684515
• Log P: 3.3001494
• 摩尔折射率: 99.8828 cm^3
• 极化性: 38.001293 Å^3
• 极化表面积: 38.77 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: Rare Derivatives of Natural Compounds