2-hydroxy-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 831481
• 分子式: C18H15N7O3
• 平均质量: 377.3568
• 单一同位素质量: 377.12363738
• SMILES: c1(C(=O)N(Cc2[nH]c(=O)c3c(n2)cccc3)C)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: CN(C(=O)c1ccc(cc1O)n1cnnn1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H15N7O3/c1-24(9-16-20-14-5-3-2-4-12(14)17(27)21-16)18(28)13-7-6-11(8-15(13)26)25-10-19-22-23-25/h2-8,10,26H,9H2,1H3,(H,20,21,27)
• InChIKey: QFQALOGZKCQSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 2-hydroxy-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 7.987903
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.128099
• LogD (pH = 7.4): 1.030736
• Log P: 1.1298668
• 摩尔折射率: 104.6764 cm^3
• 极化性: 37.10004 Å^3
• 极化表面积: 125.6 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: 7
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.63
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 4