2-(2-phenylethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 3100
• 分子式: C16H14N2O2
• 平均质量: 266.29456
• 单一同位素质量: 266.1055277
• SMILES: c1cc2c(cc1)c(=O)[nH]n(c2=O)CCc1ccccc1
• Canonical SMILES: O=c1[nH]n(CCc2ccccc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H14N2O2/c19-15-13-8-4-5-9-14(13)16(20)18(17-15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)
• InChIKey: JSSVIGGKHIJEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenylethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-(2-phenylethyl)-3H-phthalazine-1,4-dione
• 别名: 2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione

登记号

• PubChem SID: 46505922; 160966544
• PubChem CID: 1584

理论计算性质

JChem

• Acid pKa: 13.783021
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3521757
• LogD (pH = 7.4): 2.3521755
• Log P: 2.3521757
• 摩尔折射率: 76.8791 cm^3
• 极化性: 28.537712 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

ALOGPS 2.1

• Log P: 1.99
• LOG S: -3.9
• 溶解度: 3.37e-02 g/l

详细说明

DrugBank - DB03421

Drug information: experimental