{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase ID: 855966
• Molecular Formular: C19H28N4O4S
• Molecular Mass: 408.51502
• Monoisotopic Mass: 408.1831264
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1onc(c1)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1onc(c1)C
• InChI: InChI=1S/C19H28N4O4S/c1-14-8-18(27-21-14)11-22(2)10-16-9-20-19(28(24,25)13-15-5-6-15)23(16)12-17-4-3-7-26-17/h8-9,15,17H,3-7,10-13H2,1-2H3
• InChIKey: XSNCPTAPGQEJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC Traditional name: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• Synonyms: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8736472
• LogD (pH = 7.4): 0.9550111
• Log P: 0.95615363
• Molar Refractivity: 106.4439 cm^3
• Polarizability: 41.482075 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.81
• LOG S: -0.95
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 9