4-(2-methoxypyridine-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 399021
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: C(=O)(N1c2c(OCC1)cccc2)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C15H14N2O3/c1-19-14-11(5-4-8-16-14)15(18)17-9-10-20-13-7-3-2-6-12(13)17/h2-8H,9-10H2,1H3
• InChIKey: YAACEKDRVUECPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxypyridine-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 4-(2-methoxypyridine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine
• Synonyms: 4-[(2-methoxy-3-pyridinyl)carbonyl]-3,4-dihydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8190643
• LogD (pH = 7.4): 1.8191137
• Log P: 1.8191143
• Molar Refractivity: 73.8214 cm^3
• Polarizability: 28.202988 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -2.91
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2