N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 449767
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NC1CC(=O)N(C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)NC(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O4/c1-29-17-8-6-16(7-9-17)24-12-15(10-20(24)27)23-19(26)13-25-21(28)18-5-3-2-4-14(18)11-22-25/h2-9,11,15H,10,12-13H2,1H3,(H,23,26)
• InChIKey: ARJJQNFZLFIJJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.73824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8522166
• LogD (pH = 7.4): 0.8522164
• Log P: 0.8522166
• 摩尔折射率: 106.2193 cm^3
• 极化性: 39.866924 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: 0.31
• LOG S: -3.64
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5