2-{2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 658039
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCn1c(c2oc(cc2)C)ncc1
• Canonical SMILES: Cc1ccc(o1)c1nccn1CCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H16N4O3/c1-12-6-7-15(25-12)16-19-8-9-21(16)10-11-22-18(24)14-5-3-2-4-13(14)17(23)20-22/h2-9H,10-11H2,1H3,(H,20,23)
• InChIKey: WEZFEPBFUDTSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-{2-[2-(5-methylfuran-2-yl)imidazol-1-yl]ethyl}-3H-phthalazine-1,4-dione
• 别名: 2-{2-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]ethyl}-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.7772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4338545
• LogD (pH = 7.4): 1.5291536
• Log P: 1.5305465
• 摩尔折射率: 102.0942 cm^3
• 极化性: 34.289 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.0
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 4