6,7-dimethoxy-12,14,22-triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-13,15-dione

• ChemBase编号: 208295
• 分子式: C21H17N3O4
• 平均质量: 375.37738
• 单一同位素质量: 375.12190604
• SMILES: n12c(=O)n3c(cc1nc1c(c2=O)cccc1)c1c(cc(c(c1)OC)OC)CC3
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc2nc3ccccc3c(=O)n2c1=O
• InChI: InChI=1S/C21H17N3O4/c1-27-17-9-12-7-8-23-16(14(12)10-18(17)28-2)11-19-22-15-6-4-3-5-13(15)20(25)24(19)21(23)26/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: ZHRGPSFQBANAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-12,14,22-triazapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^6,^2^1]docosa-1(22),2,4(9),5,7,16,18,20-octaene-13,15-dione
• IUPAC传统名: 6,7-dimethoxy-12,14,22-triazapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^6,^2^1]docosa-1(22),2,4(9),5,7,16,18,20-octaene-13,15-dione

登记号

• PubChem SID: 164264205
• PubChem CID: 1783372

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1945546
• LogD (pH = 7.4): 2.1945643
• Log P: 2.1945643
• 摩尔折射率: 105.7091 cm^3
• 极化性: 38.4176 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 2
• 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