2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]-6-methoxyphenol

• ChemBase ID: 374736
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C(=O)(N1[C@H]2[C@H](OCC1)CCCC2)c1c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C16H21NO4/c1-20-14-8-4-5-11(15(14)18)16(19)17-9-10-21-13-7-3-2-6-12(13)17/h4-5,8,12-13,18H,2-3,6-7,9-10H2,1H3/t12-,13-/m1/s1
• InChIKey: OWKSBECQCILVSM-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]-6-methoxyphenol
• IUPAC Traditional name: 2-[(4aR,8aR)-octahydro-1,4-benzoxazine-4-carbonyl]-6-methoxyphenol
• Synonyms: 2-methoxy-6-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylcarbonyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.710191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6557047
• LogD (pH = 7.4): 2.6353827
• Log P: 2.65597
• Molar Refractivity: 78.5318 cm^3
• Polarizability: 30.28084 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -2.86
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2