propan-2-yl 2-chloro-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]benzoate

• ChemBase编号: 506465
• 分子式: C15H17ClN2O5
• 平均质量: 340.75888
• 单一同位素质量: 340.08259933
• SMILES: c1(C(=O)OC(C)C)c(ccc(c1)NC(=O)CN1C(=O)OCC1)Cl
• Canonical SMILES: O=C(CN1CCOC1=O)Nc1ccc(c(c1)C(=O)OC(C)C)Cl
• InChI: InChI=1S/C15H17ClN2O5/c1-9(2)23-14(20)11-7-10(3-4-12(11)16)17-13(19)8-18-5-6-22-15(18)21/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,19)
• InChIKey: QBYFNTOFDQKUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-chloro-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]benzoate
• IUPAC传统名: isopropyl 2-chloro-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]benzoate
• 别名: isopropyl 2-chloro-5-{[(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 13.0917425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1580198
• LogD (pH = 7.4): 2.158019
• Log P: 2.1580198
• 摩尔折射率: 84.2733 cm^3
• 极化性: 32.050003 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6