4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1,4-oxazepan-6-ol

• ChemBase ID: 770235
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: c1(C(=O)N2CC(O)COCC2)c(C2CC2)ocn1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C12H16N2O4/c15-9-5-14(3-4-17-6-9)12(16)10-11(8-1-2-8)18-7-13-10/h7-9,15H,1-6H2
• InChIKey: SBQZSUUTOUOUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1,4-oxazepan-6-ol
• Synonyms: 4-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6265248
• LogD (pH = 7.4): -0.62652487
• Log P: -0.6265248
• Molar Refractivity: 62.6473 cm^3
• Polarizability: 23.802637 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.8
• LOG S: -0.81
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2