10-methoxy-5-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 712609
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: n1c(occ1CN1Cc2c(OCCC1)c(OC)ccc2)C(C)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C18H24N2O3/c1-13(2)18-19-15(12-23-18)11-20-8-5-9-22-17-14(10-20)6-4-7-16(17)21-3/h4,6-7,12-13H,5,8-11H2,1-3H3
• InChIKey: KJGROVQDYJUIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6843168
• LogD (pH = 7.4): 2.5640101
• Log P: 2.602158
• Molar Refractivity: 88.8654 cm^3
• Polarizability: 34.542816 Å^3
• Polar Surface Area: 47.73 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: 2.22
• LOG S: -2.4
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4