6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 343456
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: N1(C(=O)CN(Cc2sc(nc2)c2ccccc2)CC(C1)O)Cc1cnccc1
• Canonical SMILES: OC1CN(Cc2cnc(s2)c2ccccc2)CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C21H22N4O2S/c26-18-12-24(14-19-10-23-21(28-19)17-6-2-1-3-7-17)15-20(27)25(13-18)11-16-5-4-8-22-9-16/h1-10,18,26H,11-15H2
• InChIKey: CCKZMGZPSOFION-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 6-hydroxy-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495118
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5311188
• LogD (pH = 7.4): 1.5115716
• Log P: 1.5539787
• Molar Refractivity: 118.8442 cm^3
• Polarizability: 42.586113 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -2.44
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5