4-[(3,4-dimethoxyphenyl)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 188510
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H16N2O3/c1-21-15-8-7-11(10-16(15)22-2)9-14-12-5-3-4-6-13(12)17(20)19-18-14/h3-8,10H,9H2,1-2H3,(H,19,20)
• InChIKey: MZTYHTIOAPBYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethoxyphenyl)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one

登记号

• PubChem SID: 164244420
• PubChem CID: 749966

理论计算性质

• Acid pKa: 11.062527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3540304
• LogD (pH = 7.4): 2.3539476
• Log P: 2.3540313
• 摩尔折射率: 83.6446 cm^3
• 极化性: 31.459133 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds