N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 520172
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N(Cc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C17H22N2O5/c1-11(2)13-9-22-17(21)19(13)8-16(20)18(3)7-12-4-5-14-15(6-12)24-10-23-14/h4-6,11,13H,7-10H2,1-3H3/t13-/m1/s1
• InChIKey: RLUUMNGXIBSVGY-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methylacetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.363125
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6349996
• LogD (pH = 7.4): 1.6349996
• Log P: 1.6349996
• 摩尔折射率: 85.408 cm^3
• 极化性: 33.65221 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.4
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5