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

• ChemBase编号: 342307
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(C1CCOCC1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(C1CCOCC1)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N2O4/c1-26(21-12-14-31-15-13-21)22(28)16-25(17-23(29)27(2)24(25)30)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21H,12-17H2,1-2H3
• InChIKey: DMMWNQXNVXQURR-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-(oxan-4-yl)acetamide
• IUPAC传统名: N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(oxan-4-yl)acetamide
• 别名: 2-[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)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): 1.8361567
• LogD (pH = 7.4): 1.836157
• Log P: 1.836157
• 摩尔折射率: 117.8423 cm^3
• 极化性: 46.931454 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: 2.02
• LOG S: -4.51
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5