2,6-dihydroxy-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]benzamide

• ChemBase编号: 511793
• 分子式: C17H15N3O4
• 平均质量: 325.3187
• 单一同位素质量: 325.10625598
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)c1c(O)cccc1O
• Canonical SMILES: O=C(c1c(O)cccc1O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H15N3O4/c21-12-6-3-7-13(22)15(12)17(24)18-9-8-14-19-11-5-2-1-4-10(11)16(23)20-14/h1-7,21-22H,8-9H2,(H,18,24)(H,19,20,23)
• InChIKey: ILJKTQGNKBAQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]benzamide
• IUPAC传统名: 2,6-dihydroxy-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
• 别名: 2,6-dihydroxy-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.035849
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.447689
• LogD (pH = 7.4): 2.3618193
• Log P: 2.4522138
• 摩尔折射率: 89.5251 cm^3
• 极化性: 32.35683 Å^3
• 极化表面积: 111.02 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: 4
• Log P: 2.36
• LOG S: -3.01
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 4