2-chloro-5-acetamido-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide

• ChemBase编号: 795478
• 分子式: C15H18ClN3O4
• 平均质量: 339.77412
• 单一同位素质量: 339.09858375
• SMILES: c1(C(=O)NCCN2C(=O)OCCC2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1cc(C(=O)NCCN2CCCOC2=O)c(cc1)Cl
• InChI: InChI=1S/C15H18ClN3O4/c1-10(20)18-11-3-4-13(16)12(9-11)14(21)17-5-7-19-6-2-8-23-15(19)22/h3-4,9H,2,5-8H2,1H3,(H,17,21)(H,18,20)
• InChIKey: ZHPCGPNCTLDPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.229987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64258194
• LogD (pH = 7.4): 0.64258146
• Log P: 0.642582
• 摩尔折射率: 86.5112 cm^3
• 极化性: 32.28434 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.89
• LOG S: -2.44
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5