N-[3-(aminomethyl)phenyl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 789807
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C(=O)(N1CCN(CCC1)CCCc1ccccc1)Nc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c23-18-20-9-4-11-21(17-20)24-22(27)26-14-6-13-25(15-16-26)12-5-10-19-7-2-1-3-8-19/h1-4,7-9,11,17H,5-6,10,12-16,18,23H2,(H,24,27)
• InChIKey: JRGAMRXJVPMAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(aminomethyl)phenyl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.332347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0202842
• LogD (pH = 7.4): -0.043208566
• Log P: 2.8153136
• Molar Refractivity: 112.7486 cm^3
• Polarizability: 42.93749 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.56
• LOG S: -4.06
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6