4-(2-{5-[4-(prop-2-en-1-yloxy)phenyl]-2H-1,2,3,4-tetrazol-2-yl}acetyl)-1,4-diazepan-2-one

• ChemBase ID: 673778
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: n1(nc(nn1)c1ccc(cc1)OCC=C)CC(=O)N1CC(=O)NCCC1
• Canonical SMILES: C=CCOc1ccc(cc1)c1nnn(n1)CC(=O)N1CCCNC(=O)C1
• InChI: InChI=1S/C17H20N6O3/c1-2-10-26-14-6-4-13(5-7-14)17-19-21-23(20-17)12-16(25)22-9-3-8-18-15(24)11-22/h2,4-7H,1,3,8-12H2,(H,18,24)
• InChIKey: DCBCETFQKPBKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{5-[4-(prop-2-en-1-yloxy)phenyl]-2H-1,2,3,4-tetrazol-2-yl}acetyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(2-{5-[4-(prop-2-en-1-yloxy)phenyl]-1,2,3,4-tetrazol-2-yl}acetyl)-1,4-diazepan-2-one
• Synonyms: 4-({5-[4-(allyloxy)phenyl]-2H-tetrazol-2-yl}acetyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.750114
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7937904
• LogD (pH = 7.4): 0.7937902
• Log P: 0.7937904
• Molar Refractivity: 117.6622 cm^3
• Polarizability: 36.23923 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.57
• LOG S: -3.14
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6