3-(3-methoxyphenoxymethyl)-6-[(2-methylprop-2-en-1-yl)oxy]-1,2-benzoxazole

• ChemBase ID: 221742
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: n1c(c2c(o1)cc(OCC(=C)C)cc2)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1noc2c1ccc(c2)OCC(=C)C
• InChI: InChI=1S/C19H19NO4/c1-13(2)11-22-16-7-8-17-18(20-24-19(17)10-16)12-23-15-6-4-5-14(9-15)21-3/h4-10H,1,11-12H2,2-3H3
• InChIKey: ALNNIKZOCNSWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenoxymethyl)-6-[(2-methylprop-2-en-1-yl)oxy]-1,2-benzoxazole
• IUPAC Traditional name: 3-(3-methoxyphenoxymethyl)-6-[(2-methylprop-2-en-1-yl)oxy]-1,2-benzoxazole

Database IDs

• PubChem SID: 164277652
• PubChem CID: 42225047

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6642113
• LogD (pH = 7.4): 3.6642115
• Log P: 3.6642115
• Molar Refractivity: 90.7524 cm^3
• Polarizability: 36.259197 Å^3
• Polar Surface Area: 53.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds