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

• ChemBase编号: 476753
• 分子式: C26H26N4O4
• 平均质量: 458.50904
• 单一同位素质量: 458.19540533
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1nonc1C)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N(Cc1nonc1C)C)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H26N4O4/c1-17-22(28-34-27-17)16-29(2)23(31)14-26(15-24(32)30(25(26)33)21-12-13-21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21H,12-16H2,1-2H3
• InChIKey: KTJPIOLDAWNPRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578104
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8666958
• LogD (pH = 7.4): 1.8666959
• Log P: 1.8666959
• 摩尔折射率: 125.6305 cm^3
• 极化性: 49.026375 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.28
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7