3-[3-({[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase ID: 327635
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(NC(Cc1ccc(cc1)O)(C)C)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NC(Cc1ccc(cc1)O)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,14-16-7-10-18(25)11-8-16)24-20(27)23-17-6-4-5-15(13-17)9-12-19(26)22-3/h4-8,10-11,13,25H,9,12,14H2,1-3H3,(H,22,26)(H2,23,24,27)
• InChIKey: NESNZGCVWPRWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC Traditional name: 3-[3-({[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]carbamoyl}amino)phenyl]-N-methylpropanamide
• Synonyms: 3-{3-[({[2-(4-hydroxyphenyl)-1,1-dimethylethyl]amino}carbonyl)amino]phenyl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5040865
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 3.006815
• LogD (pH = 7.4): 3.0034735
• Log P: 3.0068579
• Molar Refractivity: 107.5274 cm^3
• Polarizability: 40.636623 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.12
• LOG S: -3.12
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 7