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

• ChemBase编号: 645579
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)Cc1nc(sc1)C)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)Cc1csc(n1)C
• InChI: InChI=1S/C16H16N4O2S/c1-10-17-11(9-23-10)7-15(21)20(2)8-14-18-13-6-4-3-5-12(13)16(22)19-14/h3-6,9H,7-8H2,1-2H3,(H,18,19,22)
• InChIKey: USMRVSFPPFYBBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• 别名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-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): 0.89208925
• LogD (pH = 7.4): 0.89174867
• Log P: 0.89388096
• 摩尔折射率: 89.0891 cm^3
• 极化性: 32.735783 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.08
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4