N-butyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 784479
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1c(F)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN2O4/c1-4-5-10-20(11-13-8-6-7-9-14(13)19)15(22)12-21-16(23)18(2,3)25-17(21)24/h6-9H,4-5,10-12H2,1-3H3
• InChIKey: ZRFQWIQVKVXNCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: N-butyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(2-fluorophenyl)methyl]acetamide
• 别名: N-butyl-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.043625
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8136132
• LogD (pH = 7.4): 2.8136132
• Log P: 2.8136132
• 摩尔折射率: 89.603 cm^3
• 极化性: 34.624603 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.46
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7