3-{2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 624714
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H18N4O3/c1-22(10-11-23-17-4-2-3-5-18(17)25-19(23)24)13-15-12-16(21-26-15)14-6-8-20-9-7-14/h2-9,12H,10-11,13H2,1H3
• InChIKey: OUNBIMKDBAEXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-(2-{methyl[(3-pyridin-4-ylisoxazol-5-yl)methyl]amino}ethyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.13155892
• LogD (pH = 7.4): 1.5737183
• Log P: 2.0387602
• Molar Refractivity: 95.9386 cm^3
• Polarizability: 37.826984 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.43
• LOG S: -1.97
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 6