2-methyl-4-[5-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)thiophen-2-yl]but-3-yn-2-ol

• ChemBase ID: 760129
• Molecular Formular: C21H25NOS
• Molecular Mass: 339.4943
• Monoisotopic Mass: 339.16568543
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H25NOS/c1-5-14-22(15-18-9-7-6-8-17(18)2)16-20-11-10-19(24-20)12-13-21(3,4)23/h5-11,23H,1,14-16H2,2-4H3
• InChIKey: HBICABUKLWDNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[5-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-[5-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• Synonyms: 4-(5-{[allyl(2-methylbenzyl)amino]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7749667
• LogD (pH = 7.4): 4.546858
• Log P: 5.3327537
• Molar Refractivity: 101.596 cm^3
• Polarizability: 39.576584 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.13
• LOG S: -4.2
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8