2-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane

• ChemBase ID: 765842
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1OCCCC1)CCc1ccccc1
• Canonical SMILES: CC(S(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCCCO1)C
• InChI: InChI=1S/C19H27N3O3S/c1-16(2)26(23,24)19-20-14-18(15-21-11-6-7-13-25-21)22(19)12-10-17-8-4-3-5-9-17/h3-5,8-9,14,16H,6-7,10-13,15H2,1-2H3
• InChIKey: CBALJHJOEMBDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane
• IUPAC Traditional name: 2-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}-1,2-oxazinane
• Synonyms: 2-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.574166
• LogD (pH = 7.4): 2.5741665
• Log P: 2.5741665
• Molar Refractivity: 102.6688 cm^3
• Polarizability: 40.642757 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.58
• LOG S: -1.49
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6