2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide

• ChemBase编号: 580299
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1n(nnn1)c1ccccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H15N7O2/c26-17(11-24-12-20-15-9-5-4-8-14(15)18(24)27)19-10-16-21-22-23-25(16)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,26)
• InChIKey: ATOUEHQVPHFAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(4-oxoquinazolin-3-yl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• 别名: 2-(4-oxo-3(4H)-quinazolinyl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.44439
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.67706096
• LogD (pH = 7.4): 0.6781807
• Log P: 0.6781985
• 摩尔折射率: 101.4741 cm^3
• 极化性: 36.66619 Å^3
• 极化表面积: 105.37 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.85
• 极化表面积: 107.59 Å^2
• 可自由旋转的化学键: 5