N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 449777
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(CCc1nc(on1)C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C)C)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C17H20N4O4/c1-12-18-15(19-25-12)8-9-20(2)16(22)10-21-14(11-24-17(21)23)13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3/t14-/m1/s1
• InChIKey: AMVAHNVWFDLHMP-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
• 别名: N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 18.392096
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3316314
• LogD (pH = 7.4): 1.3316314
• Log P: 1.3316314
• 摩尔折射率: 89.7764 cm^3
• 极化性: 33.992252 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.25
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6