(cyclobutylmethyl)({[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase ID: 510303
• Molecular Formular: C22H37N3O3S
• Molecular Mass: 423.61248
• Monoisotopic Mass: 423.25556306
• SMILES: c1(n(c(cn1)CN(CC1OCCC1)CC1CCC1)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CC1CCCCC1)CN(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C22H37N3O3S/c1-29(26,27)22-23-13-20(25(22)15-19-7-3-2-4-8-19)16-24(14-18-9-5-10-18)17-21-11-6-12-28-21/h13,18-19,21H,2-12,14-17H2,1H3
• InChIKey: ISXJXBPJIQJYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.311178
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0147758
• LogD (pH = 7.4): 3.1463745
• Log P: 3.2224264
• Molar Refractivity: 116.3493 cm^3
• Polarizability: 46.24451 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.44
• LOG S: -2.34
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8