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

• ChemBase编号: 482095
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(C1CCOC1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(C1COCC1)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H26N2O4/c1-25(20-12-13-30-16-20)21(27)14-24(15-22(28)26(2)23(24)29)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,20H,12-16H2,1-2H3
• InChIKey: PBDJAXKGTOQPCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7761971
• LogD (pH = 7.4): 1.7761972
• Log P: 1.7761972
• 摩尔折射率: 112.9769 cm^3
• 极化性: 45.088715 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.02
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5