1-benzyl-4-(4-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-6-ol

• ChemBase ID: 865753
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: c1(nc(cs1)c1ccccc1)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1scc(n1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H23N3OS/c25-19-14-23(13-17-7-3-1-4-8-17)11-12-24(15-19)21-22-20(16-26-21)18-9-5-2-6-10-18/h1-10,16,19,25H,11-15H2
• InChIKey: QWONUUJUNQBZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(4-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-(4-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-(4-phenyl-1,3-thiazol-2-yl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.497564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7189094
• LogD (pH = 7.4): 3.4924507
• Log P: 4.398666
• Molar Refractivity: 106.5577 cm^3
• Polarizability: 42.26472 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -3.33
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4