3-phenoxy-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}azetidine

• ChemBase ID: 817107
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CC(C1)Oc1ccccc1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)N1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C17H20N4O2/c22-17(16-19-18-15-9-5-2-6-10-21(15)16)20-11-14(12-20)23-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2
• InChIKey: INHLUNRXWZVVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxy-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}azetidine
• IUPAC Traditional name: 3-phenoxy-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}azetidine
• Synonyms: 3-[(3-phenoxyazetidin-1-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5649648
• LogD (pH = 7.4): 1.5650334
• Log P: 1.5650343
• Molar Refractivity: 87.2661 cm^3
• Polarizability: 32.518578 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.42
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3