N'-[3-(2-hydroxyphenyl)propyl]-N-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase ID: 566292
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: c1(NC(=O)CCC(=O)NCCCc2c(O)cccc2)c(C(C)C)cccc1
• Canonical SMILES: O=C(CCC(=O)Nc1ccccc1C(C)C)NCCCc1ccccc1O
• InChI: InChI=1S/C22H28N2O3/c1-16(2)18-10-4-5-11-19(18)24-22(27)14-13-21(26)23-15-7-9-17-8-3-6-12-20(17)25/h3-6,8,10-12,16,25H,7,9,13-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: OSMYVOASISAOJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[3-(2-hydroxyphenyl)propyl]-N-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC Traditional name: N'-[3-(2-hydroxyphenyl)propyl]-N-(2-isopropylphenyl)succinamide
• Synonyms: N-[3-(2-hydroxyphenyl)propyl]-N'-(2-isopropylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.370031
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.851641
• LogD (pH = 7.4): 3.8470984
• Log P: 3.851699
• Molar Refractivity: 108.6735 cm^3
• Polarizability: 41.268143 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.77
• LOG S: -3.67
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 9