2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase ID: 697552
• Molecular Formular: C19H21FN2O3
• Molecular Mass: 344.3800432
• Monoisotopic Mass: 344.15362076
• SMILES: c12c(OCCCO1)ccc(c2)CNCC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CNCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H21FN2O3/c20-16-5-2-1-4-15(16)12-22-19(23)13-21-11-14-6-7-17-18(10-14)25-9-3-8-24-17/h1-2,4-7,10,21H,3,8-9,11-13H2,(H,22,23)
• InChIKey: VWDSAKAZUPIGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-N-[(2-fluorophenyl)methyl]acetamide
• Synonyms: 2-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]-N-(2-fluorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57264614
• LogD (pH = 7.4): 1.1605971
• Log P: 1.8665787
• Molar Refractivity: 92.7613 cm^3
• Polarizability: 35.83585 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -4.04
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6