N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide

• ChemBase编号: 710977
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)CCN1C(=O)CCCCC1)C
• Canonical SMILES: CN(C(=O)CCN1CCCCCC1=O)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H24N4O3/c1-22(17(24)10-12-23-11-6-2-3-9-18(23)25)13-16-20-15-8-5-4-7-14(15)19(26)21-16/h4-5,7-8H,2-3,6,9-13H2,1H3,(H,20,21,26)
• InChIKey: UYUBFPVHBJAWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-methyl-3-(2-oxo-1-azepanyl)-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.6489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36294463
• LogD (pH = 7.4): 0.361264
• Log P: 0.36337918
• 摩尔折射率: 99.587 cm^3
• 极化性: 36.958828 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.4
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5