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

• ChemBase ID: 851450
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• 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/C20H25N3O3S/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/h1,5-10,15H,2,11-14,16-17H2,3H3
• InChIKey: MZWHNASTVJWGPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.43
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 11
• H Acceptors: 6
• H Donor: 0
• Log P: 2.87

JChem

• Molar Refractivity: 107.709 cm^3
• Polarizability: 41.946465 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 18.095692
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.171672
• LogD (pH = 7.4): 2.252297
• Log P: 2.253428