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

• ChemBase编号: 626851
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)OCO2)C)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C20H20N2O5/c1-21(10-14-7-8-17-18(9-14)27-13-26-17)19(23)11-22-16(12-25-20(22)24)15-5-3-2-4-6-15/h2-9,16H,10-13H2,1H3/t16-/m1/s1
• InChIKey: OIBNBPKPIOWCGN-MRXNPFEDSA-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-phenyl-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 18.34948
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1151695
• LogD (pH = 7.4): 2.1151695
• Log P: 2.1151695
• 摩尔折射率: 96.2764 cm^3
• 极化性: 37.686375 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: 2.51
• LOG S: -4.03
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5