4-(9-ethyl-9H-carbazol-3-yl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase编号: 207575
• 分子式: C28H24N2O3
• 平均质量: 436.50176
• 单一同位素质量: 436.17869264
• SMILES: c12c3CN(c4cc5c(n(c6c5cccc6)CC)cc4)COc3ccc2c2c(c(=O)o1)CCC2
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3
• InChI: InChI=1S/C28H24N2O3/c1-2-30-24-9-4-3-6-19(24)22-14-17(10-12-25(22)30)29-15-23-26(32-16-29)13-11-20-18-7-5-8-21(18)28(31)33-27(20)23/h3-4,6,9-14H,2,5,7-8,15-16H2,1H3
• InChIKey: OGXHZNGFUPERBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(9-ethyl-9H-carbazol-3-yl)-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-(9-ethylcarbazol-3-yl)-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: 164263485
• PubChem CID: 1780141

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7706933
• LogD (pH = 7.4): 5.7706933
• Log P: 5.7706933
• 摩尔折射率: 128.3909 cm^3
• 极化性: 51.211487 Å^3
• 极化表面积: 43.7 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