3-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-4H-chromen-4-one

• ChemBase ID: 582167
• Molecular Formular: C17H17NO2S
• Molecular Mass: 299.38738
• Monoisotopic Mass: 299.09799979
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1c(ccs1)C)C
• Canonical SMILES: CN(Cc1coc2c(c1=O)cccc2)Cc1sccc1C
• InChI: InChI=1S/C17H17NO2S/c1-12-7-8-21-16(12)10-18(2)9-13-11-20-15-6-4-3-5-14(15)17(13)19/h3-8,11H,9-10H2,1-2H3
• InChIKey: CJJHNLSSLMLZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)chromen-4-one
• Synonyms: 3-({methyl[(3-methyl-2-thienyl)methyl]amino}methyl)-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.796562
• LogD (pH = 7.4): 3.3668065
• Log P: 3.6437824
• Molar Refractivity: 85.6904 cm^3
• Polarizability: 32.65902 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -3.0
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4