(4aR,8aR)-4-(7-fluoro-2-methylquinoline-4-carbonyl)-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 552122
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: C(=O)(N1[C@H]2[C@H](OCC1)CCCC2)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCO[C@H]2[C@H]1CCCC2)C
• InChI: InChI=1S/C19H21FN2O2/c1-12-10-15(14-7-6-13(20)11-16(14)21-12)19(23)22-8-9-24-18-5-3-2-4-17(18)22/h6-7,10-11,17-18H,2-5,8-9H2,1H3/t17-,18-/m1/s1
• InChIKey: VDRXKHXBZLJRAL-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-(7-fluoro-2-methylquinoline-4-carbonyl)-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-(7-fluoro-2-methylquinoline-4-carbonyl)-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8978233
• LogD (pH = 7.4): 2.8989196
• Log P: 2.8989334
• Molar Refractivity: 88.8169 cm^3
• Polarizability: 35.160454 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.45
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1