2-oxo-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 368681
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C1(=O)N(CCC1C(=O)NCCc1[nH]c(=O)c2c(n1)cccc2)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H20N4O3/c26-19(16-11-13-25(21(16)28)14-6-2-1-3-7-14)22-12-10-18-23-17-9-5-4-8-15(17)20(27)24-18/h1-9,16H,10-13H2,(H,22,26)(H,23,24,27)
• InChIKey: JLNPJHLITHKCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-1-phenylpyrrolidine-3-carboxamide
• 别名: 2-oxo-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1-phenylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.89602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1618973
• LogD (pH = 7.4): 1.1641774
• Log P: 1.1652198
• 摩尔折射率: 105.473 cm^3
• 极化性: 39.159485 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.62
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5