3-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase ID: 783194
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: N1c2c(OCC1=O)cc(C(=O)NCC1Cc3c(OCC1)cccc3)cc2
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O4/c23-19-12-26-18-10-15(5-6-16(18)22-19)20(24)21-11-13-7-8-25-17-4-2-1-3-14(17)9-13/h1-6,10,13H,7-9,11-12H2,(H,21,24)(H,22,23)
• InChIKey: HBZSNODEWXBCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: 3-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: 3-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.366906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0204012
• LogD (pH = 7.4): 2.0203574
• Log P: 2.020402
• Molar Refractivity: 97.972 cm^3
• Polarizability: 36.75208 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.52