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

• ChemBase ID: 589005
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C19H25N3O2/c1-23-16-8-6-14(7-9-16)19-15(12-20-21-19)13-22-10-11-24-18-5-3-2-4-17(18)22/h6-9,12,17-18H,2-5,10-11,13H2,1H3,(H,20,21)/t17-,18-/m1/s1
• InChIKey: IVYQSWXFCPUROV-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0886875
• LogD (pH = 7.4): 2.7999034
• Log P: 3.2901995
• Molar Refractivity: 94.6734 cm^3
• Polarizability: 37.944534 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -2.75
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4