{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}bis(prop-2-en-1-yl)amine

• ChemBase ID: 682725
• Molecular Formular: C19H31N3O3S
• Molecular Mass: 381.53274
• Monoisotopic Mass: 381.20861287
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(CC=C)CC=C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(CC=C)CC=C
• InChI: InChI=1S/C19H31N3O3S/c1-4-11-21(12-5-2)16-17-15-20-19(22(17)13-8-14-25-3)26(23,24)18-9-6-7-10-18/h4-5,15,18H,1-2,6-14,16H2,3H3
• InChIKey: ZKHXVSBDXOEIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}bis(prop-2-en-1-yl)amine
• IUPAC Traditional name: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}bis(prop-2-en-1-yl)amine
• Synonyms: N-allyl-N-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3836148
• LogD (pH = 7.4): 2.5954762
• Log P: 2.5989726
• Molar Refractivity: 106.2881 cm^3
• Polarizability: 41.689793 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.68
• LOG S: -0.6
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 11