7-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}-1,2-benzoxazole

• ChemBase ID: 757647
• Molecular Formular: C19H17N3O6
• Molecular Mass: 383.35478
• Monoisotopic Mass: 383.11173528
• SMILES: c1(nc(on1)COc1c2oncc2ccc1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)COc1cccc2c1onc2
• InChI: InChI=1S/C19H17N3O6/c1-23-13-8-7-12(17(24-2)18(13)25-3)19-21-15(27-22-19)10-26-14-6-4-5-11-9-20-28-16(11)14/h4-9H,10H2,1-3H3
• InChIKey: BALJMMJZWZUZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}-1,2-benzoxazole
• IUPAC Traditional name: 7-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}-1,2-benzoxazole
• Synonyms: 7-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy}-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.81537
• LogD (pH = 7.4): 2.8153708
• Log P: 2.8153708
• Molar Refractivity: 109.6473 cm^3
• Polarizability: 38.926773 Å^3
• Polar Surface Area: 101.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 3.06
• LOG S: -4.61
• Polar Surface Area: 101.87 Å^2
• Rotatable Bonds: 7