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

• ChemBase编号: 769194
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C16H18N4O3S/c1-11-14(24-18-17-11)8-19(2)15(21)9-20-13(10-23-16(20)22)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3/t13-/m1/s1
• InChIKey: LWIQXOJOQUDXGG-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.340076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3444824
• LogD (pH = 7.4): 1.3444834
• Log P: 1.3444834
• 摩尔折射率: 89.1831 cm^3
• 极化性: 33.96556 Å^3
• 极化表面积: 75.63 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: 1.68
• LOG S: -3.16
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5