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

• ChemBase ID: 572595
• Molecular Formular: C16H19NO2S2
• Molecular Mass: 321.45756
• Monoisotopic Mass: 321.08572085
• SMILES: s1c(ccc1C#CCO)CN(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(Cc1cccs1)Cc1ccc(s1)C#CCO
• InChI: InChI=1S/C16H19NO2S2/c1-19-10-8-17(12-15-5-3-11-20-15)13-16-7-6-14(21-16)4-2-9-18/h3,5-7,11,18H,8-10,12-13H2,1H3
• InChIKey: XQBQKPQJGLHHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[(2-methoxyethyl)(thiophen-2-ylmethyl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{[(2-methoxyethyl)(thiophen-2-ylmethyl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{[(2-methoxyethyl)(2-thienylmethyl)amino]methyl}-2-thienyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7281457
• LogD (pH = 7.4): 2.4981408
• Log P: 3.2568367
• Molar Refractivity: 86.2685 cm^3
• Polarizability: 33.703438 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -2.16
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 9