(6Z)-6-(4-methylpent-3-en-1-ylidene)-2-phenyl-decahydrophthalazine-1,4-dione

• ChemBase编号: 188997
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(NC(=O)C2C(C1=O)CC/C(=C/CC=C(C)C)/C2)c1ccccc1
• Canonical SMILES: CC(=CC/C=C\1/CCC2C(C1)C(=O)NN(C2=O)c1ccccc1)C
• InChI: InChI=1S/C20H24N2O2/c1-14(2)7-6-8-15-11-12-17-18(13-15)19(23)21-22(20(17)24)16-9-4-3-5-10-16/h3-5,7-10,17-18H,6,11-13H2,1-2H3,(H,21,23)/b15-8-
• InChIKey: LAQLAJSRFNHUCR-NVNXTCNLSA-N

名称和登记号

名称

• IUPAC标准名: (6Z)-6-(4-methylpent-3-en-1-ylidene)-2-phenyl-decahydrophthalazine-1,4-dione
• IUPAC传统名: (6Z)-6-(4-methylpent-3-en-1-ylidene)-2-phenyl-hexahydrophthalazine-1,4-dione

登记号

• PubChem SID: 164244907
• PubChem CID: 5939788

理论计算性质

• 极化性: 36.572598 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.420917
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3626385
• LogD (pH = 7.4): 3.3622766
• Log P: 3.3626432
• 摩尔折射率: 96.0057 cm^3

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds