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

• ChemBase编号: 658826
• 分子式: C15H17ClN2O4
• 平均质量: 324.75948
• 单一同位素质量: 324.08768471
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C15H17ClN2O4/c1-15(2)13(20)18(14(21)22-15)9-12(19)17(3)8-10-5-4-6-11(16)7-10/h4-7H,8-9H2,1-3H3
• InChIKey: NPHSSZPKAGSIRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.078026
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.951057
• LogD (pH = 7.4): 1.951057
• Log P: 1.951057
• 摩尔折射率: 80.3178 cm^3
• 极化性: 31.321533 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.38
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4