2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole

• ChemBase ID: 863353
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1(c2c(c(c(cc2)OC)OC)OC)nc2c(o1)cccc2
• Canonical SMILES: COc1c(OC)ccc(c1OC)c1nc2c(o1)cccc2
• InChI: InChI=1S/C16H15NO4/c1-18-13-9-8-10(14(19-2)15(13)20-3)16-17-11-6-4-5-7-12(11)21-16/h4-9H,1-3H3
• InChIKey: CRVHTAWNTLIFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole
• Synonyms: 2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.871621
• LogD (pH = 7.4): 2.8716218
• Log P: 2.8716218
• Molar Refractivity: 87.2143 cm^3
• Polarizability: 31.662884 Å^3
• Polar Surface Area: 53.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -3.3
• Polar Surface Area: 53.72 Å^2
• Rotatable Bonds: 4