N-{1-[(4-fluorophenyl)methyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}acetamide

• ChemBase ID: 317629
• Molecular Formular: C27H24F2N4O2
• Molecular Mass: 474.5018664
• Monoisotopic Mass: 474.18673247
• SMILES: n1(c2c(nc1)cc(C(=O)N1CC(c3c(F)cccc3)CC1)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(cn2)Cc1ccc(cc1)F)C(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C27H24F2N4O2/c1-17(34)31-25-13-20(27(35)32-11-10-19(15-32)22-4-2-3-5-23(22)29)12-24-26(25)33(16-30-24)14-18-6-8-21(28)9-7-18/h2-9,12-13,16,19H,10-11,14-15H2,1H3,(H,31,34)
• InChIKey: CTYFOYRBNJDRQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}acetamide
• IUPAC Traditional name: N-{3-[(4-fluorophenyl)methyl]-6-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,3-benzodiazol-4-yl}acetamide
• Synonyms: N-(1-(4-fluorobenzyl)-5-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-1H-benzimidazol-7-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.445779
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8532002
• LogD (pH = 7.4): 3.932195
• Log P: 3.933334
• Molar Refractivity: 130.753 cm^3
• Polarizability: 49.263527 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.26
• LOG S: -7.92
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5