N-ethyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 745740
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)CC
• InChI: InChI=1S/C23H25N3O3/c1-4-14-29-21-13-9-6-10-18(21)15-25(5-2)22(27)16-26-23(28)20-12-8-7-11-19(20)17(3)24-26/h4,6-13H,1,5,14-16H2,2-3H3
• InChIKey: IDSCAASEVSPQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: N-ethyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.570929
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8319626
• LogD (pH = 7.4): 2.8319626
• Log P: 2.8319626
• 摩尔折射率: 113.5803 cm^3
• 极化性: 42.79355 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.83
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8