(3R,4S)-4-[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase ID: 739958
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H23N3O4/c23-17-13-25-12-16(17)21-7-4-8-22(10-9-21)19(24)15-11-18(26-20-15)14-5-2-1-3-6-14/h1-3,5-6,11,16-17,23H,4,7-10,12-13H2/t16-,17-/m0/s1
• InChIKey: STNRRQPDPATVIH-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• Synonyms: (3R*,4S*)-4-{4-[(5-phenyl-3-isoxazolyl)carbonyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7237046
• LogD (pH = 7.4): 0.58322585
• Log P: 0.70687145
• Molar Refractivity: 96.6362 cm^3
• Polarizability: 38.0715 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.5
• LOG S: -2.23
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 3