4-hydroxy-3-methoxy-N-{1-[(4-methylphenyl)methyl]cyclopropyl}benzamide

• ChemBase ID: 623011
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: C1(NC(=O)c2cc(c(cc2)O)OC)(CC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1O)C(=O)NC1(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H21NO3/c1-13-3-5-14(6-4-13)12-19(9-10-19)20-18(22)15-7-8-16(21)17(11-15)23-2/h3-8,11,21H,9-10,12H2,1-2H3,(H,20,22)
• InChIKey: UHGDIEXXVKEXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methoxy-N-{1-[(4-methylphenyl)methyl]cyclopropyl}benzamide
• IUPAC Traditional name: 4-hydroxy-3-methoxy-N-{1-[(4-methylphenyl)methyl]cyclopropyl}benzamide
• Synonyms: 4-hydroxy-3-methoxy-N-[1-(4-methylbenzyl)cyclopropyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.956828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5020638
• LogD (pH = 7.4): 3.4904163
• Log P: 3.5022144
• Molar Refractivity: 89.9868 cm^3
• Polarizability: 34.275974 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -3.89
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5