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

• ChemBase编号: 750502
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1cnccc1)CCCC
• Canonical SMILES: CCCCC(c1cccnc1)NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-3-4-11-19(16-8-7-12-22-13-16)23-20(26)14-25-21(27)18-10-6-5-9-17(18)15(2)24-25/h5-10,12-13,19H,3-4,11,14H2,1-2H3,(H,23,26)
• InChIKey: SYHNIOOYBQMMKC-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-(pyridin-3-yl)pentyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[1-(pyridin-3-yl)pentyl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[1-(3-pyridinyl)pentyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.547001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2196481
• LogD (pH = 7.4): 2.2875056
• Log P: 2.2884624
• 摩尔折射率: 104.297 cm^3
• 极化性: 39.619217 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.0
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 7