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

• ChemBase编号: 396596
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H16N4O3/c1-11(14-7-8-23-18-14)19(2)15(21)10-20-16(22)13-6-4-3-5-12(13)9-17-20/h3-9,11H,10H2,1-2H3
• InChIKey: IVIQHVHZWHOKKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.556441
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0712124
• LogD (pH = 7.4): 1.0712124
• Log P: 1.0712124
• 摩尔折射率: 84.8007 cm^3
• 极化性: 31.03778 Å^3
• 极化表面积: 79.01 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: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.68
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4