1-(1,4-oxazepan-4-yl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase ID: 647556
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCCOCC1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)N1CCOCCC1
• InChI: InChI=1S/C14H23N3O2/c1-11(2)13-15-5-7-17(13)12(3)14(18)16-6-4-9-19-10-8-16/h5,7,11-12H,4,6,8-10H2,1-3H3
• InChIKey: VXLHJRIDVYCEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-oxazepan-4-yl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-1-(1,4-oxazepan-4-yl)propan-1-one
• Synonyms: 4-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.022968711
• LogD (pH = 7.4): 0.8410447
• Log P: 0.97365505
• Molar Refractivity: 73.6856 cm^3
• Polarizability: 28.503342 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.84
• LOG S: -1.85
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3