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

• ChemBase编号: 529430
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCC(c1ncccc1)O
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCC(c1ccccn1)O
• InChI: InChI=1S/C18H18N4O3/c1-12-13-6-2-3-7-14(13)18(25)22(21-12)11-17(24)20-10-16(23)15-8-4-5-9-19-15/h2-9,16,23H,10-11H2,1H3,(H,20,24)
• InChIKey: FKXWGIDCQLXQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-hydroxy-2-(2-pyridinyl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.388213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.017137943
• LogD (pH = 7.4): 0.06293453
• Log P: 0.06355378
• 摩尔折射率: 91.6676 cm^3
• 极化性: 34.74118 Å^3
• 极化表面积: 94.89 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: 5
• 质子供体: 2
• Log P: -0.9
• LOG S: -0.91
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5