2-methoxy-1-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 503420
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: n1c(cc(o1)CN1CCN(C(=O)COC)CCC1)C(C)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C15H25N3O3/c1-12(2)14-9-13(21-16-14)10-17-5-4-6-18(8-7-17)15(19)11-20-3/h9,12H,4-8,10-11H2,1-3H3
• InChIKey: XNEVVJFQTUDNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• Synonyms: 1-[(3-isopropylisoxazol-5-yl)methyl]-4-(methoxyacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.82484
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.82101005
• LogD (pH = 7.4): 0.42865375
• Log P: 0.5339335
• Molar Refractivity: 81.3532 cm^3
• Polarizability: 31.053938 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.53
• LOG S: -1.81
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5