2-(furan-2-yl)-2-oxo-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

• ChemBase编号: 784597
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: C(=O)(C(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H17N3O3/c24-18(17-10-5-11-26-17)20(25)23-16-9-4-8-15-14(16)12-21-19(22-15)13-6-2-1-3-7-13/h1-3,5-7,10-12,16H,4,8-9H2,(H,23,25)
• InChIKey: UXCWGQGTEFIWEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-2-oxo-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• IUPAC传统名: 2-(furan-2-yl)-2-oxo-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• 别名: 2-(2-furyl)-2-oxo-N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.495126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8267655
• LogD (pH = 7.4): 2.826959
• Log P: 2.8269937
• 摩尔折射率: 105.8115 cm^3
• 极化性: 36.777485 Å^3
• 极化表面积: 85.09 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: 1
• Log P: 2.5
• LOG S: -4.64
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 4