4-[2-methyl-6-(propan-2-yl)phenyl]-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase编号: 207248
• 分子式: C24H25NO3
• 平均质量: 375.4602
• 单一同位素质量: 375.18344367
• SMILES: c12c3CN(c4c(C(C)C)cccc4C)COc3ccc2c2c(c(=O)o1)CCC2
• Canonical SMILES: CC(c1cccc(c1N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3)C)C
• InChI: InChI=1S/C24H25NO3/c1-14(2)16-7-4-6-15(3)22(16)25-12-20-21(27-13-25)11-10-18-17-8-5-9-19(17)24(26)28-23(18)20/h4,6-7,10-11,14H,5,8-9,12-13H2,1-3H3
• InChIKey: ARZRBYBOKOROQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-6-(propan-2-yl)phenyl]-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC传统名: 4-(2-isopropyl-6-methylphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

登记号

• PubChem SID: 164263158
• PubChem CID: 1778501

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.831
• LogD (pH = 7.4): 5.831
• Log P: 5.831
• 摩尔折射率: 110.5634 cm^3
• 极化性: 42.063522 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds