2-{1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 684767
• 分子式: C19H14N4O3
• 平均质量: 346.33946
• 单一同位素质量: 346.10659033
• SMILES: c1(n(Cc2[nH]c(=O)c3c(n2)cccc3)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H14N4O3/c24-18-14-7-3-4-8-15(14)21-16(22-18)11-23-10-9-20-17(23)12-5-1-2-6-13(12)19(25)26/h1-10H,11H2,(H,25,26)(H,21,22,24)
• InChIKey: DNLRCKISMLVFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-{1-[(4-oxo-3H-quinazolin-2-yl)methyl]imidazol-2-yl}benzoic acid
• 别名: 2-{1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1056187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8429817
• LogD (pH = 7.4): -0.35553548
• Log P: 0.91179246
• 摩尔折射率: 107.0981 cm^3
• 极化性: 35.83458 Å^3
• 极化表面积: 96.58 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: 2
• Log P: 1.26
• LOG S: -2.8
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 4