N-methyl-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 760425
• 分子式: C21H18N4O2S
• 平均质量: 390.45822
• 单一同位素质量: 390.11504684
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N(Cc1nccs1)C
• Canonical SMILES: O=C(N(Cc1nccs1)C)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H18N4O2S/c1-24(13-18-22-11-12-28-18)19(26)14-25-21(27)17-10-6-5-9-16(17)20(23-25)15-7-3-2-4-8-15/h2-12H,13-14H2,1H3
• InChIKey: SXGJCHRRBIFUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(1-oxo-4-phenylphthalazin-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-methyl-2-(1-oxo-4-phenyl-2(1H)-phthalazinyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.577936
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.535047
• LogD (pH = 7.4): 2.5352385
• Log P: 2.535241
• 摩尔折射率: 107.9139 cm^3
• 极化性: 40.52336 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 2.73
• LOG S: -4.38
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5