N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide

• ChemBase ID: 455858
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)CCN1C(=O)COc2c1cccc2)CC
• InChI: InChI=1S/C18H22N4O5/c1-3-21(10-16-19-15(11-25-2)20-27-16)17(23)8-9-22-13-6-4-5-7-14(13)26-12-18(22)24/h4-7H,3,8-12H2,1-2H3
• InChIKey: OBMCZOJWRRSDMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide
• IUPAC Traditional name: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanamide
• Synonyms: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.40297732
• LogD (pH = 7.4): 0.40297732
• Log P: 0.40297732
• Molar Refractivity: 96.7227 cm^3
• Polarizability: 36.604965 Å^3
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.28
• LOG S: -3.48
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 8