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

• ChemBase编号: 626859
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)CN1C(=O)OCC1)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)CN1CCOC1=O
• InChI: InChI=1S/C15H16N4O4/c1-18(13(20)9-19-6-7-23-15(19)22)8-12-16-11-5-3-2-4-10(11)14(21)17-12/h2-5H,6-9H2,1H3,(H,16,17,21)
• InChIKey: SBSOYBUWCVPDOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.648887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5424421
• LogD (pH = 7.4): -0.54412293
• Log P: -0.5420076
• 摩尔折射率: 82.4449 cm^3
• 极化性: 30.369549 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.72
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4