N-[(5-chloro-2-methoxyphenyl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide

• ChemBase编号: 795629
• 分子式: C16H19ClN2O5
• 平均质量: 354.78546
• 单一同位素质量: 354.0982494
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CN1C(=O)OC(C1=O)(C)C)C)Cl
• InChI: InChI=1S/C16H19ClN2O5/c1-16(2)14(21)19(15(22)24-16)9-13(20)18(3)8-10-7-11(17)5-6-12(10)23-4/h5-7H,8-9H2,1-4H3
• InChIKey: KYEXBSIWXHEYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide
• 别名: N-(5-chloro-2-methoxybenzyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.077084
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7933856
• LogD (pH = 7.4): 1.7933856
• Log P: 1.7933856
• 摩尔折射率: 86.781 cm^3
• 极化性: 33.86904 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.61
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5