(4aR,8aR)-4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 519151
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: n1c(occ1CN1[C@H]2[C@H](OCC1)CCCC2)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN1CCO[C@H]2[C@H]1CCCC2)C
• InChI: InChI=1S/C15H24N2O2/c1-11(2)15-16-12(10-19-15)9-17-7-8-18-14-6-4-3-5-13(14)17/h10-11,13-14H,3-9H2,1-2H3/t13-,14-/m1/s1
• InChIKey: NNZSIQRRBUMVKG-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• Polarizability: 29.087551 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.864113
• LogD (pH = 7.4): 2.48271
• Log P: 2.5005612
• Molar Refractivity: 73.5879 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -1.44