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

• ChemBase ID: 859601
• Molecular Formular: C20H31N3O4S
• Molecular Mass: 409.54284
• Monoisotopic Mass: 409.20352749
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1oc(cc1)C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C20H31N3O4S/c1-16-9-10-18(27-16)15-22(2)14-17-13-21-20(23(17)11-6-12-26-3)28(24,25)19-7-4-5-8-19/h9-10,13,19H,4-8,11-12,14-15H2,1-3H3
• InChIKey: BFWHUZPBBLYRAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC Traditional name: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• Synonyms: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8912954
• LogD (pH = 7.4): 2.1169636
• Log P: 2.120754
• Molar Refractivity: 110.1159 cm^3
• Polarizability: 43.055676 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.58
• LOG S: -1.5
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 9