(4aR,8aR)-4-[3-(1H-1,2,4-triazol-3-yl)benzoyl]-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 722412
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: N1(C(=O)c2cc(c3nc[nH]n3)ccc2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: O=C(N1CCO[C@H]2[C@H]1CCCC2)c1cccc(c1)c1n[nH]cn1
• InChI: InChI=1S/C17H20N4O2/c22-17(21-8-9-23-15-7-2-1-6-14(15)21)13-5-3-4-12(10-13)16-18-11-19-20-16/h3-5,10-11,14-15H,1-2,6-9H2,(H,18,19,20)/t14-,15-/m1/s1
• InChIKey: LIPIYEYREZYPNX-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-[3-(1H-1,2,4-triazol-3-yl)benzoyl]-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-[3-(1H-1,2,4-triazol-3-yl)benzoyl]-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-[3-(1H-1,2,4-triazol-3-yl)benzoyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.572996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2561948
• LogD (pH = 7.4): 2.2534206
• Log P: 2.2562733
• Molar Refractivity: 98.3603 cm^3
• Polarizability: 33.331966 Å^3
• Polar Surface Area: 71.11 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: 1.21
• LOG S: -2.51
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2