methyl 3-benzamido-5-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 527286
• Molecular Formular: C27H28N4O6
• Molecular Mass: 504.53442
• Monoisotopic Mass: 504.20088464
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1oc(cc1)CO)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: OCc1ccc(o1)CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2CC1CCCO1)C(=O)OC
• InChI: InChI=1S/C27H28N4O6/c1-35-27(34)24-23(30-26(33)17-6-3-2-4-7-17)22-12-18(28-14-19-9-10-21(16-32)37-19)13-29-25(22)31(24)15-20-8-5-11-36-20/h2-4,6-7,9-10,12-13,20,28,32H,5,8,11,14-16H2,1H3,(H,30,33)
• InChIKey: MCLSACGHCJUILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-5-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-5-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-5-({[5-(hydroxymethyl)-2-furyl]methyl}amino)-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56747
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.9337583
• LogD (pH = 7.4): 2.9395006
• Log P: 2.9395747
• Molar Refractivity: 139.4186 cm^3
• Polarizability: 52.03535 Å^3
• Polar Surface Area: 127.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 2.9
• LOG S: -6.85
• Polar Surface Area: 127.85 Å^2
• Rotatable Bonds: 9