N-[(4-fluorophenyl)methyl]-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 335992
• 分子式: C24H27FN2O5
• 平均质量: 442.4799832
• 单一同位素质量: 442.19040019
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1ccc(F)cc1)C)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc(cc1)F)C)c1ccccc1OC
• InChI: InChI=1S/C24H27FN2O5/c1-26(16-17-8-10-18(25)11-9-17)21(28)14-24(19-6-4-5-7-20(19)32-3)15-22(29)27(23(24)30)12-13-31-2/h4-11H,12-16H2,1-3H3
• InChIKey: NIWJMWFFEYEYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(4-fluorobenzyl)-2-[1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.50341
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8902737
• LogD (pH = 7.4): 1.8902738
• Log P: 1.8902738
• 摩尔折射率: 116.5663 cm^3
• 极化性: 44.858887 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.76
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7