3-(2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 703455
• 分子式: C18H20FN3O5
• 平均质量: 377.3669032
• 单一同位素质量: 377.13869898
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C18H20FN3O5/c1-18(2)16(25)22(17(26)27-18)11-15(24)21-7-6-20(14(23)10-21)9-12-4-3-5-13(19)8-12/h3-5,8H,6-7,9-11H2,1-2H3
• InChIKey: XGMNWVAURHVMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-(2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-{2-[4-(3-fluorobenzyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.987822
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4365821
• LogD (pH = 7.4): 0.4365821
• Log P: 0.4365821
• 摩尔折射率: 91.4606 cm^3
• 极化性: 35.219166 Å^3
• 极化表面积: 87.23 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.84
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4