3,11,18,26-tetraazaoctacyclo[14.14.2.02,11.05,10.013,31.018,27.019,24.028,32]dotriaconta-1(30),2,5,7,9,13,15,19,21,23,26,28,31-tridecaene-4,12,17,25-tetrone

• ChemBase编号: 203194
• 分子式: C28H12N4O4
• 平均质量: 468.41928
• 单一同位素质量: 468.08585488
• SMILES: n12c(nc(=O)c3c2cccc3)c2c3c(c1=O)ccc1c(=O)n4c(nc(=O)c5c4cccc5)c(c31)cc2
• Canonical SMILES: O=c1nc2c3ccc4c5c3c(c(=O)n2c2c1cccc2)ccc5c(=O)n1c4nc(=O)c2c1cccc2
• InChI: InChI=1S/C28H12N4O4/c33-25-13-5-1-3-7-19(13)31-23(29-25)15-9-10-16-22-18(12-11-17(21(15)22)27(31)35)28(36)32-20-8-4-2-6-14(20)26(34)30-24(16)32/h1-12H
• InChIKey: KSUYEOPWEUJVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,11,18,26-tetraazaoctacyclo[14.14.2.0^2,^1^1.0^5,^1^0.0^1^3,^3^1.0^1^8,^2^7.0^1^9,^2^4.0^2^8,^3^2]dotriaconta-1(30),2,5,7,9,13,15,19,21,23,26,28,31-tridecaene-4,12,17,25-tetrone
• IUPAC传统名: 3,11,18,26-tetraazaoctacyclo[14.14.2.0^2,^1^1.0^5,^1^0.0^1^3,^3^1.0^1^8,^2^7.0^1^9,^2^4.0^2^8,^3^2]dotriaconta-1(30),2,5,7,9,13,15,19,21,23,26,28,31-tridecaene-4,12,17,25-tetrone

登记号

• PubChem SID: 164259104
• PubChem CID: 16400591

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0265362
• LogD (pH = 7.4): 3.0265362
• Log P: 3.0265362
• 摩尔折射率: 130.4414 cm^3
• 极化性: 49.016197 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: Rare Derivatives of Natural Compounds