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

• ChemBase ID: 596983
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: N1(C(=O)c2cnc(cc2)O)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1ccc(nc1)O
• InChI: InChI=1S/C24H29N3O4/c28-22-12-11-19(13-25-22)24(30)26-14-21(31-17-18-7-3-1-4-8-18)15-27(23(29)16-26)20-9-5-2-6-10-20/h1,3-4,7-8,11-13,20-21H,2,5-6,9-10,14-17H2,(H,25,28)
• InChIKey: LVCXFMFTAUYWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-cyclohexyl-4-(6-hydroxypyridine-3-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-cyclohexyl-4-(6-hydroxypyridine-3-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-cyclohexyl-4-[(6-hydroxy-3-pyridinyl)carbonyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.267434
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8278446
• LogD (pH = 7.4): 2.8272796
• Log P: 2.827861
• Molar Refractivity: 117.139 cm^3
• Polarizability: 45.018024 Å^3
• Polar Surface Area: 82.97 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: 4.54
• LOG S: -4.35
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5