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

• ChemBase编号: 332972
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)Cc1onc(c1)C)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)Cc1onc(c1)C
• InChI: InChI=1S/C16H16N4O3/c1-10-7-11(23-19-10)8-15(21)20(2)9-14-17-13-6-4-3-5-12(13)16(22)18-14/h3-7H,8-9H2,1-2H3,(H,17,18,22)
• InChIKey: PJQIOOFBWJPRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• 别名: N-methyl-2-(3-methyl-5-isoxazolyl)-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.648897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1416506
• LogD (pH = 7.4): 0.13997458
• Log P: 0.14208984
• 摩尔折射率: 85.723 cm^3
• 极化性: 30.955002 Å^3
• 极化表面积: 87.8 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: 0.01
• LOG S: -2.8
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4