N-{3-[3-(azocan-1-ylmethyl)phenoxy]propyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 474488
• Molecular Formular: C27H36N4O3
• Molecular Mass: 464.59974
• Monoisotopic Mass: 464.27874103
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCCOc2cc(CN3CCCCCCC3)ccc2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)NCCCOc1cccc(c1)CN1CCCCCCC1
• InChI: InChI=1S/C27H36N4O3/c32-26(23-10-7-11-24(20-23)31-17-14-29-27(31)33)28-13-8-18-34-25-12-6-9-22(19-25)21-30-15-4-2-1-3-5-16-30/h6-7,9-12,19-20H,1-5,8,13-18,21H2,(H,28,32)(H,29,33)
• InChIKey: LHSQEKOREMMPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(azocan-1-ylmethyl)phenoxy]propyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-{3-[3-(azocan-1-ylmethyl)phenoxy]propyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-{3-[3-(1-azocanylmethyl)phenoxy]propyl}-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13060698
• LogD (pH = 7.4): 1.1595823
• Log P: 3.2528539
• Molar Refractivity: 134.9207 cm^3
• Polarizability: 51.607483 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.27
• LOG S: -6.18
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 9