1-[5-(4-aminoazepane-1-carbonyl)-2-methylphenyl]imidazolidin-2-one

• ChemBase ID: 857336
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(N)CCC2)ccc1C
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C17H24N4O2/c1-12-4-5-13(11-15(12)21-10-7-19-17(21)23)16(22)20-8-2-3-14(18)6-9-20/h4-5,11,14H,2-3,6-10,18H2,1H3,(H,19,23)
• InChIKey: LANADDLXAOGRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-aminoazepane-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[5-(4-aminoazepane-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
• Synonyms: 1-{5-[(4-amino-1-azepanyl)carbonyl]-2-methylphenyl}-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6854668
• LogD (pH = 7.4): -2.142146
• Log P: 0.33358213
• Molar Refractivity: 89.5807 cm^3
• Polarizability: 33.906944 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.69
• LOG S: -2.23
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2