N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2,3,5,6-tetramethylbenzamide

• ChemBase ID: 679165
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1c(C)c(C)cc(c1C)C)O
• InChI: InChI=1S/C21H27NO4/c1-13-9-14(2)16(4)20(15(13)3)21(24)22-11-17(23)12-26-19-8-6-7-18(10-19)25-5/h6-10,17,23H,11-12H2,1-5H3,(H,22,24)
• InChIKey: NITNIXKLYNSGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2,3,5,6-tetramethylbenzamide
• IUPAC Traditional name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2,3,5,6-tetramethylbenzamide
• Synonyms: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2,3,5,6-tetramethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.059471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9572906
• LogD (pH = 7.4): 3.9572911
• Log P: 3.9572911
• Molar Refractivity: 103.1758 cm^3
• Polarizability: 39.151478 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.39
• LOG S: -4.7
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7