1-(3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase ID: 456361
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(CN(C)C)(O)CCC2)ccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-21(2)14-19(26)7-4-10-22(11-8-19)17(24)15-5-3-6-16(13-15)23-12-9-20-18(23)25/h3,5-6,13,26H,4,7-12,14H2,1-2H3,(H,20,25)
• InChIKey: UYTPQLYXQANHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}phenyl)imidazolidin-2-one
• Synonyms: 1-[3-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}carbonyl)phenyl]-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.343844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4061224
• LogD (pH = 7.4): -1.8973666
• Log P: -0.13054423
• Molar Refractivity: 100.7907 cm^3
• Polarizability: 38.296318 Å^3
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.41
• LOG S: -1.93
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 4