2-ethoxy-5-[2-(4-methoxyphenoxymethyl)pyrimidin-4-yl]benzoic acid

• ChemBase ID: 553664
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c1(cc(c2nc(ncc2)COc2ccc(cc2)OC)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)COc1ccc(cc1)OC
• InChI: InChI=1S/C21H20N2O5/c1-3-27-19-9-4-14(12-17(19)21(24)25)18-10-11-22-20(23-18)13-28-16-7-5-15(26-2)6-8-16/h4-12H,3,13H2,1-2H3,(H,24,25)
• InChIKey: VHUVJPBWUXYWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-[2-(4-methoxyphenoxymethyl)pyrimidin-4-yl]benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-[2-(4-methoxyphenoxymethyl)pyrimidin-4-yl]benzoic acid
• Synonyms: 2-ethoxy-5-{2-[(4-methoxyphenoxy)methyl]pyrimidin-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5910227
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7105758
• LogD (pH = 7.4): 0.23090927
• Log P: 3.6166482
• Molar Refractivity: 103.0042 cm^3
• Polarizability: 40.79731 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.33
• LOG S: -4.82
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 8