3-(5-{[(butan-2-yl)(3-phenylprop-2-yn-1-yl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase ID: 733083
• Molecular Formular: C21H23NOS
• Molecular Mass: 337.47842
• Monoisotopic Mass: 337.15003536
• SMILES: s1c(ccc1C#CCO)CN(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccc(s1)C#CCO)CC#Cc1ccccc1)C
• InChI: InChI=1S/C21H23NOS/c1-3-18(2)22(15-7-11-19-9-5-4-6-10-19)17-21-14-13-20(24-21)12-8-16-23/h4-6,9-10,13-14,18,23H,3,15-17H2,1-2H3
• InChIKey: CXIXVSXRFFLBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[(butan-2-yl)(3-phenylprop-2-yn-1-yl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{[(3-phenylprop-2-yn-1-yl)(sec-butyl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{[sec-butyl(3-phenylprop-2-yn-1-yl)amino]methyl}-2-thienyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5045562
• LogD (pH = 7.4): 4.278569
• Log P: 5.1606803
• Molar Refractivity: 97.6584 cm^3
• Polarizability: 38.78255 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.52
• LOG S: -3.66
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 9