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

• ChemBase编号: 398220
• 分子式: C25H24N2O3S
• 平均质量: 432.53466
• 单一同位素质量: 432.15076364
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1sccc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cccs1)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H24N2O3S/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: ZNAKKBQNNZSDBS-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-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(2-thienylmethyl)acetamide

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): 3.5123253
• LogD (pH = 7.4): 3.5123253
• Log P: 3.5123253
• 摩尔折射率: 120.8693 cm^3
• 极化性: 47.845222 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: 3.75
• LOG S: -5.4
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6