N-[4-({[1-(4-ethoxyphenyl)ethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase ID: 851708
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(NC(c1ccc(cc1)OCC)C)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(c1ccc(cc1)OCC)C
• InChI: InChI=1S/C22H28N2O3/c1-4-6-21(25)24-19-11-7-17(8-12-19)15-22(26)23-16(3)18-9-13-20(14-10-18)27-5-2/h7-14,16H,4-6,15H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: LLIIBYGBPGDQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[1-(4-ethoxyphenyl)ethyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC Traditional name: N-[4-({[1-(4-ethoxyphenyl)ethyl]carbamoyl}methyl)phenyl]butanamide
• Synonyms: N-[4-(2-{[1-(4-ethoxyphenyl)ethyl]amino}-2-oxoethyl)phenyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7507272
• LogD (pH = 7.4): 3.7507272
• Log P: 3.7507272
• Molar Refractivity: 108.4186 cm^3
• Polarizability: 41.41212 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -4.92
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9