(6E)-6-(4-methylpent-3-en-1-ylidene)-decahydrophthalazine-1,4-dione

• ChemBase编号: 182988
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: C12C(=O)NNC(=O)C1CC/C(=C\CC=C(C)C)/C2
• Canonical SMILES: CC(=CC/C=C/1\CCC2C(C1)C(=O)NNC2=O)C
• InChI: InChI=1S/C14H20N2O2/c1-9(2)4-3-5-10-6-7-11-12(8-10)14(18)16-15-13(11)17/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,17)(H,16,18)/b10-5+
• InChIKey: MZHLVDSULNRDBL-BJMVGYQFSA-N

名称和登记号

名称

• IUPAC标准名: (6E)-6-(4-methylpent-3-en-1-ylidene)-decahydrophthalazine-1,4-dione
• IUPAC传统名: (6E)-6-(4-methylpent-3-en-1-ylidene)-hexahydro-2H-phthalazine-1,4-dione

登记号

• PubChem SID: 164238898
• PubChem CID: 5759305

理论计算性质

• Acid pKa: 9.242843
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.480939
• LogD (pH = 7.4): 1.4755261
• Log P: 1.4810086
• 摩尔折射率: 71.3314 cm^3
• 极化性: 26.994781 Å^3
• 极化表面积: 58.2 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