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

• ChemBase ID: 712812
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1oc(cc1)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1ccc(o1)C
• InChI: InChI=1S/C13H17N5O2/c1-9-5-6-10(20-9)8-14-13(19)11-4-2-3-7-18-12(11)15-16-17-18/h5-6,11H,2-4,7-8H2,1H3,(H,14,19)
• InChIKey: RJKJKXWZRYKLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.993459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7276101
• LogD (pH = 7.4): 0.72760916
• Log P: 0.7276102
• Molar Refractivity: 85.2364 cm^3
• Polarizability: 26.988945 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -2.44
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 3