2-(2-oxo-1,3-oxazolidin-3-yl)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase编号: 517242
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C1(=O)N(CC(=O)N(CC2OCCC2)C/C=C/c2ccccc2)CCO1
• Canonical SMILES: O=C(N(CC1CCCO1)C/C=C/c1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C19H24N2O4/c22-18(15-21-11-13-25-19(21)23)20(14-17-9-5-12-24-17)10-4-8-16-6-2-1-3-7-16/h1-4,6-8,17H,5,9-15H2/b8-4+
• InChIKey: ZZQXXNOMXZUDIX-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC传统名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• 别名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.321484
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7362007
• LogD (pH = 7.4): 1.7362007
• Log P: 1.7362007
• 摩尔折射率: 94.8 cm^3
• 极化性: 36.459812 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.95
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7