N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 451628
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: n1oc(cc1CC(C)C)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C19H24N2O3/c1-13(2)9-16-11-17(24-21-16)12-20-19(22)15-7-8-23-18-6-4-3-5-14(18)10-15/h3-6,11,13,15H,7-10,12H2,1-2H3,(H,20,22)
• InChIKey: CPSITFVFNIPBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[(3-isobutylisoxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.458965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9565887
• LogD (pH = 7.4): 2.9565914
• Log P: 2.9565918
• Molar Refractivity: 92.2917 cm^3
• Polarizability: 35.396397 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.03
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5