6-(9-ethyl-9H-carbazol-3-yl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase编号: 207613
• 分子式: C29H26N2O3
• 平均质量: 450.52834
• 单一同位素质量: 450.1943427
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1cc2c(n(c3c2cccc3)CC)cc1
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C29H26N2O3/c1-3-31-25-10-5-4-7-21(25)23-14-19(11-12-26(23)31)30-15-18-13-24-20-8-6-9-22(20)29(32)34-28(24)17(2)27(18)33-16-30/h4-5,7,10-14H,3,6,8-9,15-16H2,1-2H3
• InChIKey: QQNHPDIODOBPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(9-ethyl-9H-carbazol-3-yl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one
• IUPAC传统名: 6-(9-ethylcarbazol-3-yl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one

登记号

• PubChem SID: 164263523
• PubChem CID: 1780380

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.2841144
• LogD (pH = 7.4): 6.2841144
• Log P: 6.2841144
• 摩尔折射率: 133.4321 cm^3
• 极化性: 52.979824 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