N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 498031
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(onc(c1)CC)CN(C(=O)CN1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)CN1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H23N3O3/c1-3-15-10-16(24-19-15)12-20(2)18(22)13-21-8-9-23-17-7-5-4-6-14(17)11-21/h4-7,10H,3,8-9,11-13H2,1-2H3
• InChIKey: UFDSGYSERHSPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-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-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide
• Synonyms: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(3-ethylisoxazol-5-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86618364
• LogD (pH = 7.4): 1.5246001
• Log P: 1.5447649
• Molar Refractivity: 91.9456 cm^3
• Polarizability: 35.084812 Å^3
• Polar Surface Area: 58.81 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: 1.44
• LOG S: -2.83
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5