2-(2-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 477753
• Molecular Formular: C19H21NO3S
• Molecular Mass: 343.43994
• Monoisotopic Mass: 343.12421454
• SMILES: c1(cscc1)CN(Cc1c(OCCO)cccc1)Cc1occc1
• Canonical SMILES: OCCOc1ccccc1CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C19H21NO3S/c21-8-10-23-19-6-2-1-4-17(19)13-20(12-16-7-11-24-15-16)14-18-5-3-9-22-18/h1-7,9,11,15,21H,8,10,12-14H2
• InChIKey: BZPFYRLCHWGOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)ethanol
• Synonyms: 2-(2-{[(2-furylmethyl)(3-thienylmethyl)amino]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7704498
• LogD (pH = 7.4): 3.186726
• Log P: 3.3565042
• Molar Refractivity: 96.0781 cm^3
• Polarizability: 37.051174 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -3.5
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 9