methyl 6-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-3-(4-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 534791
• Molecular Formular: C23H22N4O4S
• Molecular Mass: 450.51018
• Monoisotopic Mass: 450.1361762
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nocc1)C)cc2)NC(=O)c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(cc1)C)ccc(n2)CN(Cc1nocc1)C
• InChI: InChI=1S/C23H22N4O4S/c1-14-4-6-15(7-5-14)21(28)25-19-18-9-8-16(12-27(2)13-17-10-11-31-26-17)24-22(18)32-20(19)23(29)30-3/h4-11H,12-13H2,1-3H3,(H,25,28)
• InChIKey: FYOPILSHUZODNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-3-(4-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-3-(4-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 6-{[(3-isoxazolylmethyl)(methyl)amino]methyl}-3-[(4-methylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.14624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2598653
• LogD (pH = 7.4): 4.5775523
• Log P: 4.583642
• Molar Refractivity: 123.1308 cm^3
• Polarizability: 46.406174 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.77
• LOG S: -4.17
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 7