2-(2,5-dimethylphenoxy)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}propanamide

• ChemBase ID: 505516
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: c1(OC(C(=O)NCC2(CO)CCC2)C)c(ccc(c1)C)C
• Canonical SMILES: OCC1(CCC1)CNC(=O)C(Oc1cc(C)ccc1C)C
• InChI: InChI=1S/C17H25NO3/c1-12-5-6-13(2)15(9-12)21-14(3)16(20)18-10-17(11-19)7-4-8-17/h5-6,9,14,19H,4,7-8,10-11H2,1-3H3,(H,18,20)
• InChIKey: YLFXCBMUEIPBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenoxy)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}propanamide
• IUPAC Traditional name: 2-(2,5-dimethylphenoxy)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}propanamide
• Synonyms: 2-(2,5-dimethylphenoxy)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.890019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.628274
• LogD (pH = 7.4): 2.628274
• Log P: 2.628274
• Molar Refractivity: 82.6168 cm^3
• Polarizability: 32.206963 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -3.94
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6