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

• ChemBase编号: 610148
• 分子式: C17H21ClN2O5
• 平均质量: 368.81204
• 单一同位素质量: 368.11389946
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(CCCOc1c(Cl)cccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC(C1=O)(C)C)CCCOc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN2O5/c1-17(2)15(22)20(16(23)25-17)11-14(21)19(3)9-6-10-24-13-8-5-4-7-12(13)18/h4-5,7-8H,6,9-11H2,1-3H3
• InChIKey: FISRYGXAGAAWHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.12369
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9305931
• LogD (pH = 7.4): 1.9305931
• Log P: 1.9305931
• 摩尔折射率: 91.1228 cm^3
• 极化性: 35.722916 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.98
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7