(1,3-benzoxazol-2-ylmethyl)({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase ID: 497920
• Molecular Formular: C19H24N4O4S
• Molecular Mass: 404.48326
• Monoisotopic Mass: 404.15182627
• SMILES: c1(n(c(cn1)CN(Cc1nc2c(o1)cccc2)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C19H24N4O4S/c1-22(13-18-21-16-7-3-4-8-17(16)27-18)11-14-10-20-19(28(2,24)25)23(14)12-15-6-5-9-26-15/h3-4,7-8,10,15H,5-6,9,11-13H2,1-2H3
• InChIKey: OOBQRTULAZELLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.310139
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9517589
• LogD (pH = 7.4): 1.0262196
• Log P: 1.0272565
• Molar Refractivity: 104.666 cm^3
• Polarizability: 42.386093 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.86
• LOG S: -0.26
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 6