[5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)furan-2-yl]methanol

• ChemBase ID: 589378
• Molecular Formular: C18H20N2O2S
• Molecular Mass: 328.4286
• Monoisotopic Mass: 328.12454889
• SMILES: c1(c(ccs1)C)CN(Cc1oc(cc1)CO)Cc1ncccc1
• Canonical SMILES: OCc1ccc(o1)CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C18H20N2O2S/c1-14-7-9-23-18(14)12-20(10-15-4-2-3-8-19-15)11-16-5-6-17(13-21)22-16/h2-9,21H,10-13H2,1H3
• InChIKey: OYVULMRBIWCLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)furan-2-yl]methanol
• Synonyms: (5-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.725999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6127492
• LogD (pH = 7.4): 2.7821314
• Log P: 2.866589
• Molar Refractivity: 92.1622 cm^3
• Polarizability: 35.390903 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: 2.15
• LOG S: -1.12
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 7