N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase ID: 380242
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: n1c(onc1CNC(=O)C1Oc2c(N(C1)C)cccc2)c1occc1
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H16N4O4/c1-21-10-14(24-12-6-3-2-5-11(12)21)16(22)18-9-15-19-17(25-20-15)13-7-4-8-23-13/h2-8,14H,9-10H2,1H3,(H,18,22)
• InChIKey: FBUAPGWZIBADIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0721438
• LogD (pH = 7.4): 2.0721483
• Log P: 2.0721586
• Molar Refractivity: 99.7615 cm^3
• Polarizability: 33.761303 Å^3
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -2.33
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 4