N-(oxolan-3-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 430671
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N1(Cc2c(OCC1)cccc2)CC(=O)NC1CCOC1
• Canonical SMILES: O=C(NC1COCC1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C15H20N2O3/c18-15(16-13-5-7-19-11-13)10-17-6-8-20-14-4-2-1-3-12(14)9-17/h1-4,13H,5-11H2,(H,16,18)
• InChIKey: DJZAYYNFMLAAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-3-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(oxolan-3-yl)acetamide
• Synonyms: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(tetrahydrofuran-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.084305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41704687
• LogD (pH = 7.4): 0.35336
• Log P: 0.3813895
• Molar Refractivity: 75.5085 cm^3
• Polarizability: 29.55193 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.12
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3