10-methoxy-5-(5-propyl-1,2-oxazole-3-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 444148
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C18H22N2O4/c1-3-6-14-11-15(19-24-14)18(21)20-9-5-10-23-17-13(12-20)7-4-8-16(17)22-2/h4,7-8,11H,3,5-6,9-10,12H2,1-2H3
• InChIKey: XGAPYNUICQUWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-(5-propyl-1,2-oxazole-3-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-(5-propyl-1,2-oxazole-3-carbonyl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-[(5-propyl-3-isoxazolyl)carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4858518
• LogD (pH = 7.4): 2.4858518
• Log P: 2.4858518
• Molar Refractivity: 90.7099 cm^3
• Polarizability: 34.05913 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: -2.97
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4