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

• ChemBase编号: 386953
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C1(=O)N(CC(=O)N(Cc2ccc(cc2)OC)CC2OCCC2)CCO1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CN1CCOC1=O)CC1CCCO1
• InChI: InChI=1S/C18H24N2O5/c1-23-15-6-4-14(5-7-15)11-20(12-16-3-2-9-24-16)17(21)13-19-8-10-25-18(19)22/h4-7,16H,2-3,8-13H2,1H3
• InChIKey: PKUPHWWNTCIUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(4-methoxybenzyl)-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.315556
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9686137
• LogD (pH = 7.4): 0.9686137
• Log P: 0.9686137
• 摩尔折射率: 90.9446 cm^3
• 极化性: 35.5008 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.43
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7