2-methyl-4-(4-methylphthalazin-1-yl)phenol

• ChemBase编号: 458259
• 分子式: C16H14N2O
• 平均质量: 250.29516
• 单一同位素质量: 250.11061308
• SMILES: n1c(c2c(c(n1)C)cccc2)c1cc(c(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1C)c1nnc(c2c1cccc2)C
• InChI: InChI=1S/C16H14N2O/c1-10-9-12(7-8-15(10)19)16-14-6-4-3-5-13(14)11(2)17-18-16/h3-9,19H,1-2H3
• InChIKey: XPIUVUOOBAOIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-methylphthalazin-1-yl)phenol
• IUPAC传统名: 2-methyl-4-(4-methylphthalazin-1-yl)phenol
• 别名: 2-methyl-4-(4-methylphthalazin-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.797073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1347938
• LogD (pH = 7.4): 3.137795
• Log P: 3.1395822
• 摩尔折射率: 76.5924 cm^3
• 极化性: 31.264217 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.59
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 1