[(5-fluoro-1H-indol-2-yl)methyl]({[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase ID: 468342
• Molecular Formular: C19H25FN4O3S
• Molecular Mass: 408.4902032
• Monoisotopic Mass: 408.1631399
• SMILES: c1(n(c(cn1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C19H25FN4O3S/c1-23(12-16-10-14-9-15(20)5-6-18(14)22-16)13-17-11-21-19(28(3,25)26)24(17)7-4-8-27-2/h5-6,9-11,22H,4,7-8,12-13H2,1-3H3
• InChIKey: JCKXFTYJSCRBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-fluoro-1H-indol-2-yl)methyl]({[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC Traditional name: [(5-fluoro-1H-indol-2-yl)methyl]({[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl})methylamine
• Synonyms: 1-(5-fluoro-1H-indol-2-yl)-N-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.733306
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0153861
• LogD (pH = 7.4): 1.3566647
• Log P: 1.3633307
• Molar Refractivity: 107.5085 cm^3
• Polarizability: 42.629604 Å^3
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.73
• LOG S: -2.42
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 7