1-{4-[2-(3-aminoazepan-1-yl)-2-oxoethyl]phenyl}imidazolidin-2-one

• ChemBase ID: 778413
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: C1(=O)N(c2ccc(CC(=O)N3CC(N)CCCC3)cc2)CCN1
• Canonical SMILES: NC1CCCCN(C1)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C17H24N4O2/c18-14-3-1-2-9-20(12-14)16(22)11-13-4-6-15(7-5-13)21-10-8-19-17(21)23/h4-7,14H,1-3,8-12,18H2,(H,19,23)
• InChIKey: DQBUGZWGEMDNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(3-aminoazepan-1-yl)-2-oxoethyl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{4-[2-(3-aminoazepan-1-yl)-2-oxoethyl]phenyl}imidazolidin-2-one
• Synonyms: 1-{4-[2-(3-aminoazepan-1-yl)-2-oxoethyl]phenyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.794674
• LogD (pH = 7.4): -1.7944604
• Log P: 0.18493503
• Molar Refractivity: 88.3265 cm^3
• Polarizability: 34.195293 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.24
• LOG S: -2.61
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3