N-(4-fluoro-2-methylphenyl)-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-ylformamido}acetamide

• ChemBase ID: 511812
• Molecular Formular: C16H19FN6O2
• Molecular Mass: 346.3594632
• Monoisotopic Mass: 346.1553521
• SMILES: c12n(nnn1)CCCCC2C(=O)NCC(=O)Nc1c(cc(cc1)F)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CNC(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C16H19FN6O2/c1-10-8-11(17)5-6-13(10)19-14(24)9-18-16(25)12-4-2-3-7-23-15(12)20-21-22-23/h5-6,8,12H,2-4,7,9H2,1H3,(H,18,25)(H,19,24)
• InChIKey: HYYXGUPJFSXGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-ylformamido}acetamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-ylformamido}acetamide
• Synonyms: N-{2-[(4-fluoro-2-methylphenyl)amino]-2-oxoethyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3117373
• LogD (pH = 7.4): 1.3117218
• Log P: 1.3117375
• Molar Refractivity: 102.7027 cm^3
• Polarizability: 32.885674 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.46
• LOG S: -2.12
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 4