1-methyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]azepane-2-carboxamide

• ChemBase编号: 589229
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H24N4O2/c1-22-12-6-2-3-9-15(22)18(24)19-11-10-16-20-14-8-5-4-7-13(14)17(23)21-16/h4-5,7-8,15H,2-3,6,9-12H2,1H3,(H,19,24)(H,20,21,23)
• InChIKey: HOLAJWKCCKCBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]azepane-2-carboxamide
• 别名: 1-methyl-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.9082575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4567422
• LogD (pH = 7.4): 0.31434798
• Log P: 1.1722131
• 摩尔折射率: 94.8101 cm^3
• 极化性: 35.40693 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.44
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4