N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropyl-4-methylbenzamide

• ChemBase ID: 720959
• Molecular Formular: C25H29NO2
• Molecular Mass: 375.50326
• Monoisotopic Mass: 375.21982917
• SMILES: N(C(=O)c1ccc(cc1)C)(C1CC1)Cc1ccc(OCC2CC=CCC2)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C25H29NO2/c1-19-7-11-22(12-8-19)25(27)26(23-13-14-23)17-20-9-15-24(16-10-20)28-18-21-5-3-2-4-6-21/h2-3,7-12,15-16,21,23H,4-6,13-14,17-18H2,1H3
• InChIKey: XTIDNYIOZOHWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropyl-4-methylbenzamide
• IUPAC Traditional name: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-cyclopropyl-4-methylbenzamide
• Synonyms: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-cyclopropyl-4-methylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 0
• Log P: 5.73
• LOG S: -6.42
• Polar Surface Area: 29.54 Å^2

JChem

• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5693874
• LogD (pH = 7.4): 5.5693874
• Log P: 5.5693874
• Molar Refractivity: 115.1196 cm^3
• Polarizability: 43.771996 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7