2-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane

• ChemBase ID: 608683
• Molecular Formular: C14H23N3O4S
• Molecular Mass: 329.41512
• Monoisotopic Mass: 329.14092723
• SMILES: c1(n(c(cn1)CN1OCCCC1)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCCCO1
• InChI: InChI=1S/C14H23N3O4S/c1-22(18,19)14-15-9-12(10-16-6-2-3-8-21-16)17(14)11-13-5-4-7-20-13/h9,13H,2-8,10-11H2,1H3
• InChIKey: DITQWZIVPYORHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane
• IUPAC Traditional name: 2-{[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-1,2-oxazinane
• Synonyms: 2-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.310015
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.09814056
• LogD (pH = 7.4): -0.09814019
• Log P: -0.09814018
• Molar Refractivity: 82.5545 cm^3
• Polarizability: 33.004723 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.89
• LOG S: 0.46
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4