1-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2-oxazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 522945
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)noc(c1)Cn1cnc2c1cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1noc(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H20N4O3/c1-12-8-21(9-13(2)24-12)18(23)16-7-14(25-20-16)10-22-11-19-15-5-3-4-6-17(15)22/h3-7,11-13H,8-10H2,1-2H3/t12-,13+
• InChIKey: SKOGOMBQWUXBAL-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2-oxazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2-oxazol-5-yl}methyl)-1,3-benzodiazole
• Synonyms: 1-[(3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-isoxazolyl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5081296
• LogD (pH = 7.4): 1.7850628
• Log P: 1.7906921
• Molar Refractivity: 92.2092 cm^3
• Polarizability: 35.84616 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.51
• LOG S: -3.37
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 3