4-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase ID: 490780
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1c(oc(n1)CNC(=O)c1cc2c(N(CCO2)C)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCN2C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-23-9-10-25-16-11-14(7-8-15(16)23)18(24)20-12-17-21-22-19(26-17)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,20,24)
• InChIKey: JHNVELXLUZYCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: 4-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: 4-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.872722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6302563
• LogD (pH = 7.4): 1.6302593
• Log P: 1.6302594
• Molar Refractivity: 108.9227 cm^3
• Polarizability: 36.605343 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.42
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4