N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 397555
• Molecular Formular: C30H30N4O2
• Molecular Mass: 478.5848
• Monoisotopic Mass: 478.23687622
• SMILES: N(C(=O)c1ccc(n2cncc2)cc1)(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ccnc1)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C30H30N4O2/c35-30(27-8-10-28(11-9-27)33-19-18-32-23-33)34(21-25-14-16-31-17-15-25)20-24-6-12-29(13-7-24)36-22-26-4-2-1-3-5-26/h1-2,6-19,23,26H,3-5,20-22H2
• InChIKey: AFORCFDQRFQCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-4-(imidazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-4-(1H-imidazol-1-yl)-N-(4-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2754316
• LogD (pH = 7.4): 4.8261986
• Log P: 4.860367
• Molar Refractivity: 153.2713 cm^3
• Polarizability: 54.833416 Å^3
• Polar Surface Area: 60.25 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 0
• Log P: 4.33
• LOG S: -6.99
• Polar Surface Area: 60.25 Å^2