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

• ChemBase编号: 605891
• 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(c1nc(sc1)C)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC(c1csc(n1)C)C
• InChI: InChI=1S/C17H18N4O2S/c1-10-13-6-4-5-7-14(13)17(23)21(20-10)8-16(22)18-11(2)15-9-24-12(3)19-15/h4-7,9,11H,8H2,1-3H3,(H,18,22)
• InChIKey: BYKIVYIVYAVSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: 2-(4-methyl-1-oxophthalazin-2(1H)-yl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.638583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1091374
• LogD (pH = 7.4): 1.1099807
• Log P: 1.1099937
• 摩尔折射率: 91.9299 cm^3
• 极化性: 34.57368 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.1
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4