2-{3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]phenoxy}acetamide

• ChemBase ID: 718030
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H25N3O3/c1-16-6-2-3-9-19(16)23-10-5-11-24(13-12-23)21(26)17-7-4-8-18(14-17)27-15-20(22)25/h2-4,6-9,14H,5,10-13,15H2,1H3,(H2,22,25)
• InChIKey: JFPSTYCTYNJTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]phenoxy}acetamide
• Synonyms: 2-(3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9695339
• LogD (pH = 7.4): 2.09438
• Log P: 2.0962286
• Molar Refractivity: 105.755 cm^3
• Polarizability: 39.70808 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -3.21
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5