6-(benzyloxy)-1-cyclohexyl-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,4-diazepan-2-one

• ChemBase ID: 313394
• Molecular Formular: C21H28N6O3
• Molecular Mass: 412.48542
• Monoisotopic Mass: 412.22228879
• SMILES: N1(C(=O)CN(C(=O)Cn2nnnc2)CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1)Cn1cnnn1
• InChI: InChI=1S/C21H28N6O3/c28-20(14-26-16-22-23-24-26)25-11-19(30-15-17-7-3-1-4-8-17)12-27(21(29)13-25)18-9-5-2-6-10-18/h1,3-4,7-8,16,18-19H,2,5-6,9-15H2
• InChIKey: FJICPNLFUNFTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-cyclohexyl-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-cyclohexyl-4-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-cyclohexyl-4-(1H-tetrazol-1-ylacetyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.41258
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9545075
• LogD (pH = 7.4): 0.95450765
• Log P: 0.95450765
• Molar Refractivity: 123.3065 cm^3
• Polarizability: 42.466408 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.06
• LOG S: -1.65
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6