N-(2-fluoro-4-methoxyphenyl)-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 450526
• Molecular Formular: C22H28FN3O2
• Molecular Mass: 385.4750232
• Monoisotopic Mass: 385.21655537
• SMILES: C(=O)(N1CCN(CCC1)CCCc1ccccc1)Nc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H28FN3O2/c1-28-19-10-11-21(20(23)17-19)24-22(27)26-14-6-13-25(15-16-26)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,17H,5-6,9,12-16H2,1H3,(H,24,27)
• InChIKey: LFHGWTXRSYWRPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-4-methoxyphenyl)-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(2-fluoro-4-methoxyphenyl)-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(2-fluoro-4-methoxyphenyl)-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.636008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7927063
• LogD (pH = 7.4): 2.5425508
• Log P: 3.6745758
• Molar Refractivity: 110.9548 cm^3
• Polarizability: 41.72046 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -5.04
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6