N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)cyclohexanecarboxamide

• ChemBase ID: 501475
• Molecular Formular: C25H30FNO3
• Molecular Mass: 411.5090032
• Monoisotopic Mass: 411.22097205
• SMILES: N(C(=O)C1CCCCC1)(C1CC1)Cc1cc(c(OCc2ccc(F)cc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)F)CN(C(=O)C1CCCCC1)C1CC1
• InChI: InChI=1S/C25H30FNO3/c1-29-24-15-19(9-14-23(24)30-17-18-7-10-21(26)11-8-18)16-27(22-12-13-22)25(28)20-5-3-2-4-6-20/h7-11,14-15,20,22H,2-6,12-13,16-17H2,1H3
• InChIKey: ZGUVNHSSJMPTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-cyclopropyl-N-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)cyclohexanecarboxamide
• Synonyms: N-cyclopropyl-N-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 115.0407 cm^3
• Polarizability: 44.61092 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.272435
• LogD (pH = 7.4): 5.272436
• Log P: 5.272436

供应商提供(Chembridge)

• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 4.92
• LOG S: -5.59