(furan-2-ylmethyl)({[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl})(prop-2-yn-1-yl)amine

• ChemBase ID: 360454
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: c1(n(c(cn1)CN(Cc1occc1)CC#C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: C#CCN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)Cc1ccco1
• InChI: InChI=1S/C22H25N3O3S/c1-3-13-24(18-21-12-8-15-28-21)17-20-16-23-22(29(2,26)27)25(20)14-7-11-19-9-5-4-6-10-19/h1,4-6,8-10,12,15-16H,7,11,13-14,17-18H2,2H3
• InChIKey: PSHJKKBWXINYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)({[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl})(prop-2-yn-1-yl)amine
• IUPAC Traditional name: (furan-2-ylmethyl)({[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl})prop-2-yn-1-ylamine
• Synonyms: (2-furylmethyl){[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}2-propyn-1-ylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.311295
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8972645
• LogD (pH = 7.4): 2.9344192
• Log P: 2.934914
• Molar Refractivity: 114.3589 cm^3
• Polarizability: 44.194496 Å^3
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.6
• LOG S: -2.63
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 10