N-ethyl-N-(2-methylprop-2-en-1-yl)-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 673699
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2)CC(=C)C
• InChI: InChI=1S/C22H23N3O2/c1-4-24(14-16(2)3)20(26)15-25-22(27)19-13-9-8-12-18(19)21(23-25)17-10-6-5-7-11-17/h5-13H,2,4,14-15H2,1,3H3
• InChIKey: OXPXPIZEBAJOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-2-(1-oxo-4-phenylphthalazin-2-yl)acetamide
• 别名: N-ethyl-N-(2-methylprop-2-en-1-yl)-2-(1-oxo-4-phenylphthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.574751
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4102275
• LogD (pH = 7.4): 3.4102275
• Log P: 3.4102275
• 摩尔折射率: 106.9592 cm^3
• 极化性: 40.266186 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.87
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6