1-[2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetyl]azetidine-2-carboxylic acid

• ChemBase编号: 733229
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1C(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN1C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H17N3O4/c24-17(22-11-10-16(22)20(26)27)12-23-19(25)15-9-5-4-8-14(15)18(21-23)13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,26,27)
• InChIKey: HSUULNPNEAXPCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetyl]azetidine-2-carboxylic acid
• IUPAC传统名: 1-[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]azetidine-2-carboxylic acid
• 别名: 1-[(1-oxo-4-phenyl-2(1H)-phthalazinyl)acetyl]-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0717413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7395905
• LogD (pH = 7.4): -1.8082482
• Log P: 1.6571829
• 摩尔折射率: 97.4922 cm^3
• 极化性: 36.64924 Å^3
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.95
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4