4-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase ID: 579776
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: C1(C(=O)N(Cc2ncoc2)Cc2ncoc2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C18H18N4O4/c1-21-8-17(26-16-5-3-2-4-15(16)21)18(23)22(6-13-9-24-11-19-13)7-14-10-25-12-20-14/h2-5,9-12,17H,6-8H2,1H3
• InChIKey: QSHUQWGNOUNXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC Traditional name: 4-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• Synonyms: 4-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.398229
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5780987
• LogD (pH = 7.4): 0.5781151
• Log P: 0.57811534
• Molar Refractivity: 92.0259 cm^3
• Polarizability: 34.896725 Å^3
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.34
• LOG S: -2.8
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 5