4-(1H-1,3-benzodiazol-2-ylmethyl)-1-benzyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 862897
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: N1(C(=O)CN(Cc2nc3c([nH]2)cccc3)CC(C1)OCc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCc1ccccn1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N5O2/c32-26-18-30(17-25-28-23-11-4-5-12-24(23)29-25)15-22(33-19-21-10-6-7-13-27-21)16-31(26)14-20-8-2-1-3-9-20/h1-13,22H,14-19H2,(H,28,29)
• InChIKey: DMOLTGZPEIFCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-ylmethyl)-1-benzyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-ylmethyl)-1-benzyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-(1H-benzimidazol-2-ylmethyl)-1-benzyl-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2288294
• LogD (pH = 7.4): 2.5407424
• Log P: 2.5464723
• Molar Refractivity: 125.8292 cm^3
• Polarizability: 50.376198 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.82
• LOG S: -3.3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 7