N-methyl-2-(oxan-2-ylmethoxy)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 772973
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)COCC1OCCCC1)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)COCC1CCCCO1
• InChI: InChI=1S/C18H23N3O4/c1-21(17(22)12-24-11-13-6-4-5-9-25-13)10-16-19-15-8-3-2-7-14(15)18(23)20-16/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,19,20,23)
• InChIKey: HIROQJUSUKFOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(oxan-2-ylmethoxy)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(oxan-2-ylmethoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• 别名: N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-2-(tetrahydro-2H-pyran-2-ylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 9.648876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5804351
• LogD (pH = 7.4): 0.5787542
• Log P: 0.5808695
• 摩尔折射率: 94.3992 cm^3
• 极化性: 35.308434 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.38
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6