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

• ChemBase编号: 695554
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCN1CCOC1=O
• InChI: InChI=1S/C16H18N4O4/c1-11-12-4-2-3-5-13(12)15(22)20(18-11)10-14(21)17-6-7-19-8-9-24-16(19)23/h2-5H,6-10H2,1H3,(H,17,21)
• InChIKey: CFSLNEURRVYZOU-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-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.794921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35326803
• LogD (pH = 7.4): -0.35326803
• Log P: -0.35326803
• 摩尔折射率: 85.6414 cm^3
• 极化性: 32.201683 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.11
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5