N-[(4-fluorophenyl)methyl]-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 475694
• 分子式: C27H25FN2O3
• 平均质量: 444.4974032
• 单一同位素质量: 444.18492089
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1ccc(F)cc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C27H25FN2O3/c1-29(18-19-8-14-23(28)15-9-19)24(31)16-27(17-25(32)30(2)26(27)33)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15H,16-18H2,1-2H3
• InChIKey: CUQSOPPGEBWVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• 别名: 2-[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-(4-fluorobenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7421458
• LogD (pH = 7.4): 3.7421458
• Log P: 3.7421458
• 摩尔折射率: 124.1958 cm^3
• 极化性: 48.841484 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.84
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6