2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 345545
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)NC(c1nc2c([nH]1)ccc(c2)C)C)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NC(c1nc2c([nH]1)ccc(c2)C)C)c1ccccc1
• InChI: InChI=1S/C26H30N4O4/c1-17-10-11-20-21(14-17)29-24(28-20)18(2)27-22(31)15-26(19-8-5-4-6-9-19)16-23(32)30(25(26)33)12-7-13-34-3/h4-6,8-11,14,18H,7,12-13,15-16H2,1-3H3,(H,27,31)(H,28,29)
• InChIKey: ITBRMMRYDRJMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.659425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.93875
• LogD (pH = 7.4): 2.178884
• Log P: 2.183137
• 摩尔折射率: 127.628 cm^3
• 极化性: 50.546993 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -6.34
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 8