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

• ChemBase ID: 539179
• Molecular Formular: C22H28N4O4S
• Molecular Mass: 444.54712
• Monoisotopic Mass: 444.1831264
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1noc(c1)c1ccccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O4S/c1-25(14-19-12-21(30-24-19)18-6-4-3-5-7-18)15-20-13-23-22(26(20)10-11-29-2)31(27,28)16-17-8-9-17/h3-7,12-13,17H,8-11,14-16H2,1-2H3
• InChIKey: XQWSOWKLRBOFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0465055
• LogD (pH = 7.4): 2.0873694
• Log P: 2.0879161
• Molar Refractivity: 119.2552 cm^3
• Polarizability: 47.653458 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.18
• LOG S: -2.14
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 10