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

• ChemBase编号: 538319
• 分子式: C13H14Cl2N2O3
• 平均质量: 317.16786
• 单一同位素质量: 316.03814768
• SMILES: C1(=O)N(CCNC(=O)c2cc(c(c(c2)Cl)C)Cl)CCO1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)NCCN1CCOC1=O
• InChI: InChI=1S/C13H14Cl2N2O3/c1-8-10(14)6-9(7-11(8)15)12(18)16-2-3-17-4-5-20-13(17)19/h6-7H,2-5H2,1H3,(H,16,18)
• InChIKey: PLJOCFJTHVQEJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448214
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4623778
• LogD (pH = 7.4): 2.462378
• Log P: 2.462378
• 摩尔折射率: 76.6288 cm^3
• 极化性: 29.208427 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.84
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4