5-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 393627
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1[C@H]3[C@H](OCC1)CCCC3)cc2)[O-]
• Canonical SMILES: O=C(N1CCO[C@H]2[C@H]1CCCC2)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C15H17N3O4/c19-15(10-5-6-12-11(9-10)16-22-18(12)20)17-7-8-21-14-4-2-1-3-13(14)17/h5-6,9,13-14H,1-4,7-8H2/t13-,14-/m1/s1
• InChIKey: WLSPWUYSKIOUMG-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[(4aR,8aR)-octahydro-1,4-benzoxazine-4-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: (4aR*,8aR*)-4-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31069988
• LogD (pH = 7.4): 0.3107
• Log P: 0.3107
• Molar Refractivity: 99.967 cm^3
• Polarizability: 30.312181 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.65
• LOG S: -1.98
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 1