1-(furan-2-carbonyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepane

• ChemBase ID: 558427
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(C(=O)c3occc3)CCC2)cccc1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C18H18N6O3/c25-17(14-6-2-1-5-13(14)16-19-21-22-20-16)23-8-4-9-24(11-10-23)18(26)15-7-3-12-27-15/h1-3,5-7,12H,4,8-11H2,(H,19,20,21,22)
• InChIKey: YVASGVMLZAYLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepane
• Synonyms: 1-(2-furoyl)-4-[2-(1H-tetrazol-5-yl)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133271
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.58923554
• LogD (pH = 7.4): -1.0022787
• Log P: 0.600193
• Molar Refractivity: 110.5401 cm^3
• Polarizability: 36.349884 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.33
• LOG S: -2.9
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 3