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

• ChemBase编号: 581739
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1nccs1)CC
• Canonical SMILES: CCC(c1nccs1)NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H18N4O2S/c1-3-14(16-18-8-9-24-16)19-15(22)10-21-17(23)13-7-5-4-6-12(13)11(2)20-21/h4-9,14H,3,10H2,1-2H3,(H,19,22)
• InChIKey: BSLDFSWXBITZKX-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-(1,3-thiazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[1-(1,3-thiazol-2-yl)propyl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[1-(1,3-thiazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.196091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.500979
• LogD (pH = 7.4): 1.5011376
• Log P: 1.501146
• 摩尔折射率: 91.8624 cm^3
• 极化性: 34.655445 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: 1.55
• LOG S: -3.02
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5