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

• ChemBase编号: 512478
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CN(C(=O)C(=O)c1cccn1C)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H16N4O3/c1-20-9-5-8-13(20)15(22)17(24)21(2)10-14-18-12-7-4-3-6-11(12)16(23)19-14/h3-9H,10H2,1-2H3,(H,18,19,23)
• InChIKey: NIIWKRACTKCPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(1-methylpyrrol-2-yl)-2-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• 别名: N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.648668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82875675
• LogD (pH = 7.4): 0.8271158
• Log P: 0.8292278
• 摩尔折射率: 90.2351 cm^3
• 极化性: 32.712387 Å^3
• 极化表面积: 83.77 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: -0.15
• LOG S: -2.75
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4