N-butyl-4-cyano-N-[(3-methoxyphenyl)methyl]benzamide

• ChemBase ID: 711792
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CCCC)c1ccc(C#N)cc1
• Canonical SMILES: CCCCN(C(=O)c1ccc(cc1)C#N)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H22N2O2/c1-3-4-12-22(15-17-6-5-7-19(13-17)24-2)20(23)18-10-8-16(14-21)9-11-18/h5-11,13H,3-4,12,15H2,1-2H3
• InChIKey: FJPPZDCIPOBIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-cyano-N-[(3-methoxyphenyl)methyl]benzamide
• IUPAC Traditional name: N-butyl-4-cyano-N-[(3-methoxyphenyl)methyl]benzamide
• Synonyms: N-butyl-4-cyano-N-(3-methoxybenzyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0180354
• LogD (pH = 7.4): 4.0180354
• Log P: 4.0180354
• Molar Refractivity: 95.6008 cm^3
• Polarizability: 36.308224 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.91
• LOG S: -5.15
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 7