4-amino-11-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-8-oxa-3-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile

• ChemBase ID: 831149
• Molecular Formular: C20H15N3O4
• Molecular Mass: 361.3508
• Monoisotopic Mass: 361.10625598
• SMILES: c12c(nc(c(c1c1c(OCCO)cccc1)C#N)N)c1c(o2)cc(cc1)O
• Canonical SMILES: OCCOc1ccccc1c1c(C#N)c(N)nc2c1oc1c2ccc(c1)O
• InChI: InChI=1S/C20H15N3O4/c21-10-14-17(12-3-1-2-4-15(12)26-8-7-24)19-18(23-20(14)22)13-6-5-11(25)9-16(13)27-19/h1-6,9,24-25H,7-8H2,(H2,22,23)
• InChIKey: SIYTWWMGKHKAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-11-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-8-oxa-3-azatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile
• IUPAC Traditional name: 4-amino-11-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-8-oxa-3-azatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile
• Synonyms: 2-amino-7-hydroxy-4-[2-(2-hydroxyethoxy)phenyl][1]benzofuro[3,2-b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.731083
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.436605
• LogD (pH = 7.4): 2.4172716
• Log P: 2.4369395
• Molar Refractivity: 99.306 cm^3
• Polarizability: 40.864555 Å^3
• Polar Surface Area: 125.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.28
• LOG S: -4.58
• Polar Surface Area: 125.53 Å^2
• Rotatable Bonds: 4