2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(3-methylpyridin-2-yl)propyl]acetamide

• ChemBase编号: 793140
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1ncccc1C)CC
• Canonical SMILES: CCC(c1ncccc1C)NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-4-17(19-13(2)8-7-11-21-19)22-18(25)12-24-20(26)16-10-6-5-9-15(16)14(3)23-24/h5-11,17H,4,12H2,1-3H3,(H,22,25)
• InChIKey: RUEVIKXFKYYMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(3-methylpyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[1-(3-methylpyridin-2-yl)propyl]acetamide
• 别名: 2-(4-methyl-1-oxophthalazin-2(1H)-yl)-N-[1-(3-methylpyridin-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.849737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.099192
• LogD (pH = 7.4): 2.145776
• Log P: 2.1464076
• 摩尔折射率: 99.6891 cm^3
• 极化性: 37.704075 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.38
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5