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

• ChemBase编号: 623517
• 分子式: C12H17N3O3S
• 平均质量: 283.34668
• 单一同位素质量: 283.09906242
• SMILES: C1(=O)N(CC(=O)N(CCc2c(ncs2)C)C)CCO1
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CN1CCOC1=O
• InChI: InChI=1S/C12H17N3O3S/c1-9-10(19-8-13-9)3-4-14(2)11(16)7-15-5-6-18-12(15)17/h8H,3-7H2,1-2H3
• InChIKey: FRXNEKDVFGYVPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.418798
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08136832
• LogD (pH = 7.4): -0.081044614
• Log P: -0.08104049
• 摩尔折射率: 70.6761 cm^3
• 极化性: 27.10029 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.43
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5