3,11,18,26-tetraazaoctacyclo[14.14.2.02,11.04,9.013,31.017,26.020,25.028,32]dotriaconta-1(30),2,4,6,8,13,15,17,20,22,24,28,31-tridecaene-10,12,19,27-tetrone

• ChemBase编号: 184084
• 分子式: C28H12N4O4
• 平均质量: 468.41928
• 单一同位素质量: 468.08585488
• SMILES: n12c(nc3c(c2=O)cccc3)c2c3c(c1=O)ccc1c4n(c(=O)c(c31)cc2)c1c(c(=O)n4)cccc1
• Canonical SMILES: O=c1n2c(nc3c(c2=O)cccc3)c2c3c1ccc1c3c(cc2)c(=O)n2c1nc(=O)c1c2cccc1
• InChI: InChI=1S/C28H12N4O4/c33-25-14-6-2-4-8-20(14)31-24(30-25)16-10-12-18-21-15(9-11-17(22(16)21)27(31)35)23-29-19-7-3-1-5-13(19)26(34)32(23)28(18)36/h1-12H
• InChIKey: WDWQIWOUUZFERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,11,18,26-tetraazaoctacyclo[14.14.2.0^2,^1^1.0^4,^9.0^1^3,^3^1.0^1^7,^2^6.0^2^0,^2^5.0^2^8,^3^2]dotriaconta-1(30),2,4,6,8,13,15,17,20,22,24,28,31-tridecaene-10,12,19,27-tetrone
• IUPAC传统名: 3,11,18,26-tetraazaoctacyclo[14.14.2.0^2,^1^1.0^4,^9.0^1^3,^3^1.0^1^7,^2^6.0^2^0,^2^5.0^2^8,^3^2]dotriaconta-1(30),2,4,6,8,13,15,17,20,22,24,28,31-tridecaene-10,12,19,27-tetrone

登记号

• PubChem SID: 164239994
• PubChem CID: 3106716

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.518527
• LogD (pH = 7.4): 3.5185354
• Log P: 3.5185354
• 摩尔折射率: 132.6556 cm^3
• 极化性: 48.627907 Å^3
• 极化表面积: 99.48 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds