2-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane

• ChemBase ID: 572622
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: c1(n(c(cn1)CN1OCCCC1)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCCCO1
• InChI: InChI=1S/C19H27N3O3S/c1-2-26(23,24)19-20-15-18(16-21-12-6-7-14-25-21)22(19)13-8-11-17-9-4-3-5-10-17/h3-5,9-10,15H,2,6-8,11-14,16H2,1H3
• InChIKey: SMKRMMPNZSKIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane
• IUPAC Traditional name: 2-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}-1,2-oxazinane
• Synonyms: 2-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793077
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4499705
• LogD (pH = 7.4): 2.449971
• Log P: 2.449971
• Molar Refractivity: 102.934 cm^3
• Polarizability: 40.643906 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.65
• LOG S: -2.05
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7