methyl 3-(furan-2-amido)-6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 468629
• Molecular Formular: C21H20N4O5S
• Molecular Mass: 440.4723
• Monoisotopic Mass: 440.11544076
• SMILES: c1(c(c2c(s1)nc(CN(C(c1nocc1)C)C)cc2)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccco1)ccc(n2)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C21H20N4O5S/c1-12(15-8-10-30-24-15)25(2)11-13-6-7-14-17(23-19(26)16-5-4-9-29-16)18(21(27)28-3)31-20(14)22-13/h4-10,12H,11H2,1-3H3,(H,23,26)
• InChIKey: GKJPSGXKUWTEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(furan-2-amido)-6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(furan-2-amido)-6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(2-furoylamino)-6-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4537525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2111354
• LogD (pH = 7.4): 3.6530406
• Log P: 3.6992314
• Molar Refractivity: 114.9744 cm^3
• Polarizability: 43.41928 Å^3
• Polar Surface Area: 110.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.75
• LOG S: -3.18
• Polar Surface Area: 110.7 Å^2
• Rotatable Bonds: 7