1-benzyl-5-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amino}azepan-2-one

• ChemBase ID: 697518
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1c([nH]c2c1cc(cc2)OC)CNC1CCN(C(=O)CC1)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CNC1CCC(=O)N(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-28-18-8-9-19-20(13-18)25-21(24-19)14-23-17-7-10-22(27)26(12-11-17)15-16-5-3-2-4-6-16/h2-6,8-9,13,17,23H,7,10-12,14-15H2,1H3,(H,24,25)
• InChIKey: FWHRJBCHVASVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amino}azepan-2-one
• IUPAC Traditional name: 1-benzyl-5-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amino}azepan-2-one
• Synonyms: 1-benzyl-5-{[(5-methoxy-1H-benzimidazol-2-yl)methyl]amino}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76993847
• LogD (pH = 7.4): 0.8929585
• Log P: 2.0500898
• Molar Refractivity: 108.3405 cm^3
• Polarizability: 43.504448 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -4.54
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6