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

• ChemBase编号: 549017
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)CN1C(=O)OCC1)C
• Canonical SMILES: O=C(N(CCc1nc2c([nH]1)cccc2C)C)CN1CCOC1=O
• InChI: InChI=1S/C16H20N4O3/c1-11-4-3-5-12-15(11)18-13(17-12)6-7-19(2)14(21)10-20-8-9-23-16(20)22/h3-5H,6-10H2,1-2H3,(H,17,18)
• InChIKey: CTTNJPBGRFCWRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.314869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43619946
• LogD (pH = 7.4): 0.8095014
• Log P: 0.8175547
• 摩尔折射率: 84.2048 cm^3
• 极化性: 33.527702 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.36
• LOG S: -2.96
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5