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

• ChemBase ID: 642802
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: N1(C(=O)Cn2nnnc2)CC(=O)N(CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C19H26N6O3/c1-15(2)8-23-9-17(28-13-16-6-4-3-5-7-16)10-24(11-18(23)26)19(27)12-25-14-20-21-22-25/h3-7,14-15,17H,8-13H2,1-2H3
• InChIKey: KETLKGBOXOSUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.443907
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.39954016
• LogD (pH = 7.4): 0.39954028
• Log P: 0.39954028
• Molar Refractivity: 116.0365 cm^3
• Polarizability: 39.517387 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.73
• LOG S: -0.91
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6