N-{2-cyclobutyl-7-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase ID: 441397
• Molecular Formular: C26H29FN4O3
• Molecular Mass: 464.5318632
• Monoisotopic Mass: 464.22236903
• SMILES: n1(c(nc2c1c(C(=O)N1CC(c3c(F)cccc3)CC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCC(C1)c1ccccc1F)C)C1CCC1
• InChI: InChI=1S/C26H29FN4O3/c1-30-24-20(26(33)31-11-10-17(14-31)19-8-3-4-9-21(19)27)12-18(28-23(32)15-34-2)13-22(24)29-25(30)16-6-5-7-16/h3-4,8-9,12-13,16-17H,5-7,10-11,14-15H2,1-2H3,(H,28,32)
• InChIKey: XBPDKDNRSZDEAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-cyclobutyl-7-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC Traditional name: N-{2-cyclobutyl-7-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• Synonyms: N-(2-cyclobutyl-7-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-1-methyl-1H-benzimidazol-5-yl)-2-methoxyacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.28
• LOG S: -7.16
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 128.8183 cm^3
• Polarizability: 49.107185 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.37383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1042461
• LogD (pH = 7.4): 3.2374423
• Log P: 3.2394671