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

• ChemBase ID: 396731
• Molecular Formular: C26H26ClFN4O3
• Molecular Mass: 496.9610432
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC Traditional name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• Synonyms: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.368145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3331137
• LogD (pH = 7.4): 3.411938
• Log P: 3.4130917
• Molar Refractivity: 128.5151 cm^3
• Polarizability: 50.763374 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -7.21
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 6