N-phenyl-3-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-ylformamido}propanamide

• ChemBase ID: 592138
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C16H20N6O2/c23-14(18-12-6-2-1-3-7-12)9-10-17-16(24)13-8-4-5-11-22-15(13)19-20-21-22/h1-3,6-7,13H,4-5,8-11H2,(H,17,24)(H,18,23)
• InChIKey: YYRCVVHMOFVPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-3-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-ylformamido}propanamide
• IUPAC Traditional name: N-phenyl-3-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-ylformamido}propanamide
• Synonyms: N-(3-anilino-3-oxopropyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.89262694
• LogD (pH = 7.4): 0.89262694
• Log P: 0.892627
• Molar Refractivity: 102.1445 cm^3
• Polarizability: 33.209335 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.09961
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: -0.38
• LOG S: -2.58
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2