3-{2-[methyl(quinoxalin-2-ylmethyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 381606
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(Cc1cnc2c(n1)cccc2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H18N4O2/c1-22(13-14-12-20-15-6-2-3-7-16(15)21-14)10-11-23-17-8-4-5-9-18(17)25-19(23)24/h2-9,12H,10-11,13H2,1H3
• InChIKey: JVUNMMZNQJZFDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[methyl(quinoxalin-2-ylmethyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[methyl(quinoxalin-2-ylmethyl)amino]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[methyl(quinoxalin-2-ylmethyl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8820674
• LogD (pH = 7.4): 2.2135308
• Log P: 2.3461149
• Molar Refractivity: 92.882 cm^3
• Polarizability: 37.523342 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -2.71
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5