1,9,17,25-tetraazaheptacyclo[22.8.0.02,7.08,17.010,15.018,23.026,31]dotriaconta-2,4,6,8,10,12,14,18,20,22,24,26,28,30-tetradecaene-16,32-dione

• ChemBase编号: 182996
• 分子式: C28H16N4O2
• 平均质量: 440.45224
• 单一同位素质量: 440.12732577
• SMILES: n12c(nc3c(c1=O)cccc3)c1c(n3c(nc4c(c3=O)cccc4)c3c2cccc3)cccc1
• Canonical SMILES: O=c1c2ccccc2nc2n1c1ccccc1c1nc3ccccc3c(=O)n1c1c2cccc1
• InChI: InChI=1S/C28H16N4O2/c33-27-17-9-1-5-13-21(17)29-25-20-12-4-8-16-24(20)32-26(19-11-3-7-15-23(19)31(25)27)30-22-14-6-2-10-18(22)28(32)34/h1-16H
• InChIKey: LKRKXBHLLCUZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9,17,25-tetraazaheptacyclo[22.8.0.0^2,^7.0^8,^1^7.0^1^0,^1^5.0^1^8,^2^3.0^2^6,^3^1]dotriaconta-2,4,6,8,10,12,14,18,20,22,24,26,28,30-tetradecaene-16,32-dione
• IUPAC传统名: 1,9,17,25-tetraazaheptacyclo[22.8.0.0^2,^7.0^8,^1^7.0^1^0,^1^5.0^1^8,^2^3.0^2^6,^3^1]dotriaconta-2,4,6,8,10,12,14,18,20,22,24,26,28,30-tetradecaene-16,32-dione

登记号

• PubChem SID: 164238906
• PubChem CID: 1760854

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.072007
• LogD (pH = 7.4): 5.072007
• Log P: 5.072007
• 摩尔折射率: 133.3534 cm^3
• 极化性: 48.0097 Å^3
• 极化表面积: 65.34 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds