5-[4-(4-oxo-3,4-dihydroquinazolin-6-yl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 475387
• 分子式: C17H12N4O3
• 平均质量: 320.30218
• 单一同位素质量: 320.09094026
• SMILES: N1C(=O)C(NC1=O)c1ccc(c2cc3c(=O)[nH]cnc3cc2)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)c1ccc(cc1)c1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C17H12N4O3/c22-15-12-7-11(5-6-13(12)18-8-19-15)9-1-3-10(4-2-9)14-16(23)21-17(24)20-14/h1-8,14H,(H,18,19,22)(H2,20,21,23,24)
• InChIKey: OCZOJEJFWYVLHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-oxo-3,4-dihydroquinazolin-6-yl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[4-(4-oxo-3H-quinazolin-6-yl)phenyl]imidazolidine-2,4-dione
• 别名: 5-[4-(4-oxo-3,4-dihydroquinazolin-6-yl)phenyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.469074
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8818959
• LogD (pH = 7.4): 0.8814107
• Log P: 0.88493025
• 摩尔折射率: 87.3816 cm^3
• 极化性: 33.136913 Å^3
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.19
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 2