N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 537313
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c12c(OCCCO1)ccc(c2)CNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H23NO5/c1-2-18(23)16-5-7-17(8-6-16)27-14-21(24)22-13-15-4-9-19-20(12-15)26-11-3-10-25-19/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,22,24)
• InChIKey: BAYLCGOOOPSYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.671704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.26604
• LogD (pH = 7.4): 2.2660398
• Log P: 2.26604
• Molar Refractivity: 100.7898 cm^3
• Polarizability: 39.06452 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -4.5
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7