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

• ChemBase ID: 534917
• Molecular Formular: C20H32N4O4S
• Molecular Mass: 424.55748
• Monoisotopic Mass: 424.21442652
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(Cc1onc(c1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C20H32N4O4S/c1-16-11-19(28-22-16)14-23(2)13-18-12-21-20(24(18)9-10-27-3)29(25,26)15-17-7-5-4-6-8-17/h11-12,17H,4-10,13-15H2,1-3H3
• InChIKey: JZEYOKFNYOXDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC Traditional name: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• Synonyms: 1-[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-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): 1.7417226
• LogD (pH = 7.4): 1.8231516
• Log P: 1.824295
• Molar Refractivity: 113.0357 cm^3
• Polarizability: 44.031044 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.03
• LOG S: -1.62
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 9