methyl 3-benzamido-5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 679082
• Molecular Formular: C30H32N4O6
• Molecular Mass: 544.59828
• Monoisotopic Mass: 544.23218476
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1ccc(cc1)OCCO)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: OCCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2CC1CCCO1)C(=O)OC
• InChI: InChI=1S/C30H32N4O6/c1-38-30(37)27-26(33-29(36)21-6-3-2-4-7-21)25-16-22(18-32-28(25)34(27)19-24-8-5-14-39-24)31-17-20-9-11-23(12-10-20)40-15-13-35/h2-4,6-7,9-12,16,18,24,31,35H,5,8,13-15,17,19H2,1H3,(H,33,36)
• InChIKey: GAAOKHZDRLRLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-5-{[4-(2-hydroxyethoxy)benzyl]amino}-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.042665
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.8709323
• LogD (pH = 7.4): 3.8788018
• Log P: 3.8789034
• Molar Refractivity: 153.0898 cm^3
• Polarizability: 57.667942 Å^3
• Polar Surface Area: 123.94 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 3.81
• LOG S: -7.5
• Polar Surface Area: 123.94 Å^2
• Rotatable Bonds: 11