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

• ChemBase ID: 520008
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(CCn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C16H19N3O3/c1-3-12-10-13(22-17-12)11-18(2)8-9-19-14-6-4-5-7-15(14)21-16(19)20/h4-7,10H,3,8-9,11H2,1-2H3
• InChIKey: TYMNVHKOECTACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24017653
• LogD (pH = 7.4): 1.7936751
• Log P: 2.0552628
• Molar Refractivity: 82.5497 cm^3
• Polarizability: 31.394606 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.21
• LOG S: -2.28
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 6