N-[4-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase ID: 325519
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(NCc1c(OC)cccc1)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C20H24N2O3/c1-3-6-19(23)22-17-11-9-15(10-12-17)13-20(24)21-14-16-7-4-5-8-18(16)25-2/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: KTVPBMDTENEKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.14646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9773443
• LogD (pH = 7.4): 2.9773443
• Log P: 2.9773443
• Molar Refractivity: 99.2512 cm^3
• Polarizability: 37.72823 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.71
• LOG S: -4.0
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8