4-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 480669
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: c1(c(nc[nH]1)C)CN1CC(OCCC1)CN1CCCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C15H26N4O/c1-13-15(17-12-16-13)11-19-7-4-8-20-14(10-19)9-18-5-2-3-6-18/h12,14H,2-11H2,1H3,(H,16,17)
• InChIKey: XAAFQBKDNDOPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[(5-methyl-3H-imidazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1923175
• LogD (pH = 7.4): -1.8225669
• Log P: 0.1732122
• Molar Refractivity: 81.1947 cm^3
• Polarizability: 31.449165 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -1.28
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4