N-{4-[2-hydroxy-3-(2-methylphenoxy)propanamido]-2-methylphenyl}pentanamide

• ChemBase ID: 430184
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: C(=O)(Nc1cc(c(NC(=O)CCCC)cc1)C)C(COc1c(C)cccc1)O
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C22H28N2O4/c1-4-5-10-21(26)24-18-12-11-17(13-16(18)3)23-22(27)19(25)14-28-20-9-7-6-8-15(20)2/h6-9,11-13,19,25H,4-5,10,14H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: GJAABACIWORTQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-hydroxy-3-(2-methylphenoxy)propanamido]-2-methylphenyl}pentanamide
• IUPAC Traditional name: N-{4-[2-hydroxy-3-(2-methylphenoxy)propanamido]-2-methylphenyl}pentanamide
• Synonyms: N-(4-{[2-hydroxy-3-(2-methylphenoxy)propanoyl]amino}-2-methylphenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.072139
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.10394
• LogD (pH = 7.4): 4.1039314
• Log P: 4.1039405
• Molar Refractivity: 111.695 cm^3
• Polarizability: 41.8754 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.17
• LOG S: -4.71
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9