3-(5-{[(2,3-dihydro-1H-inden-2-yl)(methyl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase ID: 320629
• Molecular Formular: C18H19NOS
• Molecular Mass: 297.41456
• Monoisotopic Mass: 297.11873523
• SMILES: s1c(ccc1C#CCO)CN(C1Cc2c(C1)cccc2)C
• Canonical SMILES: OCC#Cc1ccc(s1)CN(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C18H19NOS/c1-19(13-18-9-8-17(21-18)7-4-10-20)16-11-14-5-2-3-6-15(14)12-16/h2-3,5-6,8-9,16,20H,10-13H2,1H3
• InChIKey: UBTJRNCBQYXHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[(2,3-dihydro-1H-inden-2-yl)(methyl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl}-2-thienyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.00959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44733557
• LogD (pH = 7.4): 1.8630252
• Log P: 3.7792475
• Molar Refractivity: 86.0699 cm^3
• Polarizability: 33.46743 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.11
• LOG S: -3.87
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5