(furan-2-ylmethyl)(1H-imidazol-4-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 583372
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: n1c(c[nH]c1)CN(Cc1cscc1)Cc1occc1
• Canonical SMILES: s1ccc(c1)CN(Cc1nc[nH]c1)Cc1ccco1
• InChI: InChI=1S/C14H15N3OS/c1-2-14(18-4-1)9-17(7-12-3-5-19-10-12)8-13-6-15-11-16-13/h1-6,10-11H,7-9H2,(H,15,16)
• InChIKey: VTQOPEIDCWKLJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(1H-imidazol-4-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: (furan-2-ylmethyl)(1H-imidazol-4-ylmethyl)(thiophen-3-ylmethyl)amine
• Synonyms: (2-furylmethyl)(1H-imidazol-4-ylmethyl)(3-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0860916
• LogD (pH = 7.4): 2.1054444
• Log P: 2.1672792
• Molar Refractivity: 75.7552 cm^3
• Polarizability: 28.891626 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -1.95
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 6