(furan-2-ylmethyl)(3-methylbut-2-en-1-yl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 742031
• Molecular Formular: C15H19NOS
• Molecular Mass: 261.38246
• Monoisotopic Mass: 261.11873523
• SMILES: c1(cscc1)CN(Cc1occc1)CC=C(C)C
• Canonical SMILES: CC(=CCN(Cc1ccsc1)Cc1ccco1)C
• InChI: InChI=1S/C15H19NOS/c1-13(2)5-7-16(10-14-6-9-18-12-14)11-15-4-3-8-17-15/h3-6,8-9,12H,7,10-11H2,1-2H3
• InChIKey: MXPMWIHFTHSXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(3-methylbut-2-en-1-yl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: (furan-2-ylmethyl)(3-methylbut-2-en-1-yl)(thiophen-3-ylmethyl)amine
• Synonyms: (2-furylmethyl)(3-methylbut-2-en-1-yl)(3-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8027995
• LogD (pH = 7.4): 3.4590802
• Log P: 3.8410504
• Molar Refractivity: 77.8282 cm^3
• Polarizability: 29.60734 Å^3
• Polar Surface Area: 16.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.27
• LOG S: -3.74
• Polar Surface Area: 16.38 Å^2
• Rotatable Bonds: 6