N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 396731
• 分子式: C26H26ClFN4O3
• 平均质量: 496.9610432
• 单一同位素质量: 496.16774661
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C26H26ClFN4O3/c1-31(15-22-29-20-10-9-17(27)12-21(20)30-22)23(33)13-26(16-5-4-6-18(28)11-16)14-24(34)32(25(26)35)19-7-2-3-8-19/h4-6,9-12,19H,2-3,7-8,13-15H2,1H3,(H,29,30)
• InChIKey: XSJOEYHWOVOKGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.368145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3331137
• LogD (pH = 7.4): 3.411938
• Log P: 3.4130917
• 摩尔折射率: 128.5151 cm^3
• 极化性: 50.763374 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -7.21
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 6