4-{3-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 591166
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: O=C(N1CCO[C@H]2[C@H]1CCCC2)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H29NO3/c1-20(2,23)11-10-15-6-5-7-16(14-15)19(22)21-12-13-24-18-9-4-3-8-17(18)21/h5-7,14,17-18,23H,3-4,8-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: FRFQWJLEWLCYGY-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{3-[(4aR,8aR)-octahydro-1,4-benzoxazine-4-carbonyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 2-methyl-4-{3-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylcarbonyl]phenyl}-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1302383
• LogD (pH = 7.4): 3.1302385
• Log P: 3.1302385
• Molar Refractivity: 95.3166 cm^3
• Polarizability: 36.87498 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.15
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4