6-(benzyloxy)-1-cyclohexyl-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 537259
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: N1(C(=O)c2ncsc2)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(c1ncsc1)N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C22H27N3O3S/c26-21-13-24(22(27)20-15-29-16-23-20)11-19(28-14-17-7-3-1-4-8-17)12-25(21)18-9-5-2-6-10-18/h1,3-4,7-8,15-16,18-19H,2,5-6,9-14H2
• InChIKey: FJPOTOFYJZBBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-cyclohexyl-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-cyclohexyl-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-cyclohexyl-4-(1,3-thiazol-4-ylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.399996
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.799284
• LogD (pH = 7.4): 2.7992845
• Log P: 2.7992845
• Molar Refractivity: 111.8379 cm^3
• Polarizability: 43.11101 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.15
• LOG S: -3.5
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5