2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 724728
• 分子式: C20H16N4O2S
• 平均质量: 376.43164
• 单一同位素质量: 376.09939677
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C20H16N4O2S/c25-18(13-24-20(26)17-9-5-4-8-15(17)10-23-24)21-11-16-12-22-19(27-16)14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,21,25)
• InChIKey: KNRAZZZJFHNXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.569167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.648529
• LogD (pH = 7.4): 2.6487541
• Log P: 2.6487572
• 摩尔折射率: 114.5844 cm^3
• 极化性: 39.370224 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: 2.39
• LOG S: -3.99
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5