4-(9-ethyl-9H-carbazol-3-yl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase编号: 204027
• 分子式: C29H26N2O3
• 平均质量: 450.52834
• 单一同位素质量: 450.1943427
• SMILES: c12c3CN(c4cc5c(n(c6c5cccc6)CC)cc4)COc3ccc2c2c(c(=O)o1)CCCC2
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3
• InChI: InChI=1S/C29H26N2O3/c1-2-31-25-10-6-5-8-20(25)23-15-18(11-13-26(23)31)30-16-24-27(33-17-30)14-12-21-19-7-3-4-9-22(19)29(32)34-28(21)24/h5-6,8,10-15H,2-4,7,9,16-17H2,1H3
• InChIKey: FLBHWARQEKPYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(9-ethyl-9H-carbazol-3-yl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC传统名: 4-(9-ethylcarbazol-3-yl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

登记号

• PubChem SID: 164259937
• PubChem CID: 1767567

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.215262
• LogD (pH = 7.4): 6.215262
• Log P: 6.215262
• 摩尔折射率: 132.9919 cm^3
• 极化性: 53.057953 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