4-{[3-(4-hydroxyphenyl)phenyl]formamido}-N-methylbutanamide

• ChemBase ID: 637194
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: C(=O)(c1cc(c2ccc(cc2)O)ccc1)NCCCC(=O)NC
• Canonical SMILES: CNC(=O)CCCNC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H20N2O3/c1-19-17(22)6-3-11-20-18(23)15-5-2-4-14(12-15)13-7-9-16(21)10-8-13/h2,4-5,7-10,12,21H,3,6,11H2,1H3,(H,19,22)(H,20,23)
• InChIKey: SQEXKJGOAFKUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-hydroxyphenyl)phenyl]formamido}-N-methylbutanamide
• IUPAC Traditional name: 4-{[3-(4-hydroxyphenyl)phenyl]formamido}-N-methylbutanamide
• Synonyms: 4'-hydroxy-N-[4-(methylamino)-4-oxobutyl]biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861919
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8115939
• LogD (pH = 7.4): 1.8101251
• Log P: 1.811613
• Molar Refractivity: 89.4081 cm^3
• Polarizability: 35.122795 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.1
• LOG S: -1.84
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6