6-tert-butyl-2-[3-chloro-2-(hydroxymethyl)phenyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 800787
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: c1(ccc2c(=O)n(ncc2c1)c1c(c(ccc1)Cl)CO)C(C)(C)C
• Canonical SMILES: OCc1c(Cl)cccc1n1ncc2c(c1=O)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C19H19ClN2O2/c1-19(2,3)13-7-8-14-12(9-13)10-21-22(18(14)24)17-6-4-5-16(20)15(17)11-23/h4-10,23H,11H2,1-3H3
• InChIKey: MUFXHEDRTKEQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-2-[3-chloro-2-(hydroxymethyl)phenyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 6-tert-butyl-2-[3-chloro-2-(hydroxymethyl)phenyl]phthalazin-1-one
• 别名: 6-tert-butyl-2-(3-chloro-2-(hydroxymethyl)phenyl)phthalazin-1(2H)-one

理论计算性质

• Acid pKa: 14.397943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2532744
• LogD (pH = 7.4): 4.2532744
• Log P: 4.2532744
• 摩尔折射率: 97.1384 cm^3
• 极化性: 36.36914 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%