2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 376449
• 分子式: C26H27FN4O4
• 平均质量: 478.5153832
• 单一同位素质量: 478.20163358
• SMILES: C1(=O)N(C(=O)CC1(CC(=O)NCc1nc2c([nH]1)ccc(c2)F)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)NCc2nc3c([nH]2)ccc(c3)F)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C26H27FN4O4/c1-35-19-9-6-16(7-10-19)26(14-24(33)31(25(26)34)18-4-2-3-5-18)13-23(32)28-15-22-29-20-11-8-17(27)12-21(20)30-22/h6-12,18H,2-5,13-15H2,1H3,(H,28,32)(H,29,30)
• InChIKey: GPNFHVRLMINLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.533938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2994592
• LogD (pH = 7.4): 2.425773
• Log P: 2.4276998
• 摩尔折射率: 125.2768 cm^3
• 极化性: 49.56151 Å^3
• 极化表面积: 104.39 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: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -6.59
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6