methyl 3-benzamido-6-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 857178
• Molecular Formular: C23H22N4O4S
• Molecular Mass: 450.51018
• Monoisotopic Mass: 450.1361762
• SMILES: c1(c(c2c(s1)nc(CN(Cc1onc(c1)C)C)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1)ccc(n2)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C23H22N4O4S/c1-14-11-17(31-26-14)13-27(2)12-16-9-10-18-19(20(23(29)30-3)32-22(18)24-16)25-21(28)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,25,28)
• InChIKey: IQHQEUCGVCWHRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-6-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-6-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-6-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.995298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.193959
• LogD (pH = 7.4): 4.0082455
• Log P: 4.04012
• Molar Refractivity: 123.0808 cm^3
• Polarizability: 46.40351 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: -4.23
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 7