N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 765613
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c12n(nnn2)CCCCC1C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C18H19N5O3/c1-10-8-16(24)26-15-7-11(2)14(9-13(10)15)19-18(25)12-5-3-4-6-23-17(12)20-21-22-23/h7-9,12H,3-6H2,1-2H3,(H,19,25)
• InChIKey: MSUPYTSYMVYNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-(4,7-dimethyl-2-oxochromen-6-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9648485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3838272
• LogD (pH = 7.4): 2.3838272
• Log P: 2.3838272
• Molar Refractivity: 109.4554 cm^3
• Polarizability: 35.45544 Å^3
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -3.28
• Polar Surface Area: 102.91 Å^2
• Rotatable Bonds: 2