{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}bis(prop-2-en-1-yl)amine

• ChemBase ID: 828482
• Molecular Formular: C20H27N3O3S
• Molecular Mass: 389.51168
• Monoisotopic Mass: 389.17731274
• SMILES: c1(n(c(cn1)CN(CC=C)CC=C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(CC=C)CC=C
• InChI: InChI=1S/C20H27N3O3S/c1-4-11-22(12-5-2)17-19-15-21-20(27(24,25)14-13-26-3)23(19)16-18-9-7-6-8-10-18/h4-10,15H,1-2,11-14,16-17H2,3H3
• InChIKey: KCZAGPUHNDLWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.095692
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.544115
• LogD (pH = 7.4): 2.7531571
• Log P: 2.7565947
• Molar Refractivity: 109.2915 cm^3
• Polarizability: 42.80027 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: 3.05
• LOG S: -0.6
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 11