5-amino-3-(3-methyl-1,2-benzoxazol-5-yl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase ID: 732838
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1cc2c(noc2cc1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc3c(c1)c(C)no3)N1CCC2CC1
• InChI: InChI=1S/C19H17N5O/c1-10-13-8-12(2-3-15(13)25-23-10)16-14(9-20)19(21)22-17-11-4-6-24(7-5-11)18(16)17/h2-3,8,11H,4-7H2,1H3,(H2,21,22)
• InChIKey: FHYCVXUYZHEIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(3-methyl-1,2-benzoxazol-5-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC Traditional name: 5-amino-3-(3-methyl-1,2-benzoxazol-5-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• Synonyms: 6-amino-8-(3-methyl-1,2-benzisoxazol-5-yl)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0630293
• LogD (pH = 7.4): 2.0749364
• Log P: 2.0750904
• Molar Refractivity: 96.8923 cm^3
• Polarizability: 37.439808 Å^3
• Polar Surface Area: 91.97 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: 3.26
• LOG S: -4.66
• Polar Surface Area: 91.97 Å^2
• Rotatable Bonds: 1