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

• ChemBase编号: 525628
• 分子式: C25H24N2O4
• 平均质量: 416.46906
• 单一同位素质量: 416.17360726
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1occc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(Cc1ccco1)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H24N2O4/c1-26(17-21-9-6-14-31-21)22(28)15-25(16-23(29)27(2)24(25)30)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-14H,15-17H2,1-2H3
• InChIKey: XFGBQWBCQYOXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-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-(2-furylmethyl)-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): 2.6596906
• LogD (pH = 7.4): 2.6596906
• Log P: 2.6596906
• 摩尔折射率: 116.3703 cm^3
• 极化性: 46.05685 Å^3
• 极化表面积: 70.83 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.74
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6