[5-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)furan-2-yl]methanol

• ChemBase ID: 316346
• Molecular Formular: C18H20N2O2S
• Molecular Mass: 328.4286
• Monoisotopic Mass: 328.12454889
• SMILES: s1c(ccc1C)CN(Cc1oc(cc1)CO)Cc1ccncc1
• Canonical SMILES: OCc1ccc(o1)CN(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C18H20N2O2S/c1-14-2-5-18(23-14)12-20(10-15-6-8-19-9-7-15)11-16-3-4-17(13-21)22-16/h2-9,21H,10-13H2,1H3
• InChIKey: PZUYVUYIOOSNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-({[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amino}methyl)furan-2-yl]methanol
• Synonyms: (5-{[[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amino]methyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87290347
• LogD (pH = 7.4): 2.5325544
• Log P: 2.9175565
• Molar Refractivity: 92.6995 cm^3
• Polarizability: 35.393326 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -1.16
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 7