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

• ChemBase ID: 696799
• Molecular Formular: C22H31N3O3S
• Molecular Mass: 417.56484
• Monoisotopic Mass: 417.20861287
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCc1ccccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O3S/c1-24(12-11-18-6-3-2-4-7-18)15-20-14-23-22(29(26,27)17-19-9-10-19)25(20)16-21-8-5-13-28-21/h2-4,6-7,14,19,21H,5,8-13,15-17H2,1H3
• InChIKey: WHNIZZMVEDWOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6977197
• LogD (pH = 7.4): 2.7650719
• Log P: 2.8288982
• Molar Refractivity: 115.2879 cm^3
• Polarizability: 45.436234 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.89
• LOG S: -2.35
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 10