3-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol

• ChemBase ID: 724680
• Molecular Formular: C16H21NO2S
• Molecular Mass: 291.40844
• Monoisotopic Mass: 291.12929992
• SMILES: s1c(ccc1C)CN(C/C=C/c1occc1)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)C/C=C/c1ccco1
• InChI: InChI=1S/C16H21NO2S/c1-14-7-8-16(20-14)13-17(10-4-11-18)9-2-5-15-6-3-12-19-15/h2-3,5-8,12,18H,4,9-11,13H2,1H3/b5-2+
• InChIKey: DMLCWEBPHSSXCG-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(2E)-3-(furan-2-yl)prop-2-en-1-yl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• Synonyms: 3-{[(2E)-3-(2-furyl)prop-2-en-1-yl][(5-methyl-2-thienyl)methyl]amino}propan-1-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.1319814
• Log P: 3.2378778
• Molar Refractivity: 85.0267 cm^3
• Polarizability: 32.066456 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.933338
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37770364

供应商提供(Chembridge)

• Log P: 3.46
• LOG S: -3.28
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1