2-{[4-(4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid

• ChemBase ID: 585258
• Molecular Formular: C18H15N3O4
• Molecular Mass: 337.3294
• Monoisotopic Mass: 337.10625598
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(C(=O)CCO2)cc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1cc(c2ccc3c(c2)OCCC3=O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H15N3O4/c22-14-4-6-25-15-7-10(1-2-12(14)15)13-8-16(20-9-17(23)24)21-18-11(13)3-5-19-18/h1-3,5,7-8H,4,6,9H2,(H,23,24)(H2,19,20,21)
• InChIKey: DZXSBICJWXDLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• IUPAC Traditional name: {[4-(4-oxo-2,3-dihydro-1-benzopyran-7-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}acetic acid
• Synonyms: N-[4-(4-oxo-3,4-dihydro-2H-chromen-7-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8431067
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.03295469
• LogD (pH = 7.4): -1.177173
• Log P: 0.11697725
• Molar Refractivity: 91.6746 cm^3
• Polarizability: 35.775955 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.94
• LOG S: -2.92
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 4