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

• ChemBase编号: 851192
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCc1ccccn1
• InChI: InChI=1S/C19H20N4O2/c1-14-16-9-2-3-10-17(16)19(25)23(22-14)13-18(24)21-12-6-8-15-7-4-5-11-20-15/h2-5,7,9-11H,6,8,12-13H2,1H3,(H,21,24)
• InChIKey: CEKSHRCSFOPPCH-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-[3-(pyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[3-(pyridin-2-yl)propyl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[3-(2-pyridinyl)propyl]acetamide

理论计算性质

JChem

• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.881556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0199947
• LogD (pH = 7.4): 1.066741
• Log P: 1.0673734
• 摩尔折射率: 95.0844 cm^3
• 极化性: 35.94233 Å^3

Provided by Chembridge

• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -0.76