4-{2-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 661926
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: c1(nc(on1)CCN1C(=O)COc2c1cccc2)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1noc(n1)CCN1C(=O)COc2c1cccc2)OC
• InChI: InChI=1S/C20H19N3O5/c1-25-15-8-5-9-16(26-2)19(15)20-21-17(28-22-20)10-11-23-13-6-3-4-7-14(13)27-12-18(23)24/h3-9H,10-12H2,1-2H3
• InChIKey: WHJIFHNVMHBZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 4-{2-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2H-1,4-benzoxazin-3-one
• Synonyms: 4-{2-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.530494
• LogD (pH = 7.4): 2.530494
• Log P: 2.530494
• Molar Refractivity: 111.5336 cm^3
• Polarizability: 38.899387 Å^3
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.42
• LOG S: -3.19
• Polar Surface Area: 86.92 Å^2
• Rotatable Bonds: 6