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

• ChemBase ID: 662005
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: n1(ncc(c1)CN1[C@H]2[C@H](OCC1)CCCC2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C19H25N3O/c1-15-5-4-6-17(11-15)22-14-16(12-20-22)13-21-9-10-23-19-8-3-2-7-18(19)21/h4-6,11-12,14,18-19H,2-3,7-10,13H2,1H3/t18-,19-/m1/s1
• InChIKey: ZBYRWNCZJAKTGH-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9992174
• LogD (pH = 7.4): 3.4939227
• Log P: 3.709851
• Molar Refractivity: 93.1615 cm^3
• Polarizability: 36.521767 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -3.09
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3