2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 601342
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: C(=O)(N1[C@H]2[C@H](OCC1)CCCC2)c1cc(n2nnnc2)ccc1O
• Canonical SMILES: Oc1ccc(cc1C(=O)N1CCO[C@H]2[C@H]1CCCC2)n1cnnn1
• InChI: InChI=1S/C16H19N5O3/c22-14-6-5-11(21-10-17-18-19-21)9-12(14)16(23)20-7-8-24-15-4-2-1-3-13(15)20/h5-6,9-10,13,15,22H,1-4,7-8H2/t13-,15-/m1/s1
• InChIKey: RFOOFLINLFMWOD-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazine-4-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 2-[(4aR,8aR)-octahydro-1,4-benzoxazine-4-carbonyl]-4-(1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 2-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylcarbonyl]-4-(1H-tetrazol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.623392
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.850741
• LogD (pH = 7.4): 1.8260205
• Log P: 1.8510658
• Molar Refractivity: 89.0035 cm^3
• Polarizability: 33.118202 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.31
• LOG S: -2.6
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 2