6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-amine

• ChemBase ID: 592413
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: c12cc(c3cc4c(OCCO4)cc3)ccc2ncnc1N
• Canonical SMILES: Nc1ncnc2c1cc(cc2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H13N3O2/c17-16-12-7-10(1-3-13(12)18-9-19-16)11-2-4-14-15(8-11)21-6-5-20-14/h1-4,7-9H,5-6H2,(H2,17,18,19)
• InChIKey: BYUUZEBDOGREFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-amine
• IUPAC Traditional name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-amine
• Synonyms: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2492702
• LogD (pH = 7.4): 2.3495066
• Log P: 2.350952
• Molar Refractivity: 79.908 cm^3
• Polarizability: 32.47145 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.02
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 1