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

• ChemBase编号: 661792
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)NCc1nocc1
• Canonical SMILES: O=C(Cn1nc(c2ccccc2)c2c(c1=O)cccc2)NCc1nocc1
• InChI: InChI=1S/C20H16N4O3/c25-18(21-12-15-10-11-27-23-15)13-24-20(26)17-9-5-4-8-16(17)19(22-24)14-6-2-1-3-7-14/h1-11H,12-13H2,(H,21,25)
• InChIKey: MYFSEZFKVHLCAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0256226
• LogD (pH = 7.4): 2.0256212
• Log P: 2.0256228
• 摩尔折射率: 99.4016 cm^3
• 极化性: 36.896564 Å^3
• 极化表面积: 87.8 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: 0.41
• LOG S: -4.4
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 5