(3E,11aS)-3-[(2,4-dimethoxyphenyl)methylidene]-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione

• ChemBase编号: 212005
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: N12C(=O)/C(=C\c3c(cc(cc3)OC)OC)/NC(=O)[C@@H]1Cc1c(C2)cccc1
• Canonical SMILES: COc1cc(OC)ccc1/C=C\1/NC(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C21H20N2O4/c1-26-16-8-7-14(19(11-16)27-2)9-17-21(25)23-12-15-6-4-3-5-13(15)10-18(23)20(24)22-17/h3-9,11,18H,10,12H2,1-2H3,(H,22,24)/b17-9+/t18-/m0/s1
• InChIKey: HNXFGEZELAWBJN-GONKEYIRSA-N

名称和登记号

名称

• IUPAC标准名: (3E,11aS)-3-[(2,4-dimethoxyphenyl)methylidene]-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione
• IUPAC传统名: (3E,11aS)-3-[(2,4-dimethoxyphenyl)methylidene]-2H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione

登记号

• PubChem SID: 164267915
• PubChem CID: 11876668

理论计算性质

• Acid pKa: 11.762005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8018057
• LogD (pH = 7.4): 1.8017914
• Log P: 1.8018082
• 摩尔折射率: 101.779 cm^3
• 极化性: 38.638237 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 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