2-(4-methoxy-3,5-dimethylphenyl)-2-[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]acetic acid

• ChemBase ID: 699595
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: c1(C(C(=O)O)N(CC#Cc2ccccc2)CC=C)cc(c(c(c1)C)OC)C
• Canonical SMILES: C=CCN(C(c1cc(C)c(c(c1)C)OC)C(=O)O)CC#Cc1ccccc1
• InChI: InChI=1S/C23H25NO3/c1-5-13-24(14-9-12-19-10-7-6-8-11-19)21(23(25)26)20-15-17(2)22(27-4)18(3)16-20/h5-8,10-11,15-16,21H,1,13-14H2,2-4H3,(H,25,26)
• InChIKey: OTZMUWLCGCFUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-3,5-dimethylphenyl)-2-[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]acetic acid
• IUPAC Traditional name: (4-methoxy-3,5-dimethylphenyl)[(3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)amino]acetic acid
• Synonyms: [allyl(3-phenylprop-2-yn-1-yl)amino](4-methoxy-3,5-dimethylphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.218809
• LogD (pH = 7.4): 2.317904
• Log P: 3.2572093
• Molar Refractivity: 106.3834 cm^3
• Polarizability: 41.3961 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.0463662
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.84
• LOG S: -6.34
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 9
• H Acceptors: 4