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

• ChemBase ID: 861053
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H24N2O3S/c1-12(2)18-20-13(3)17(25-18)19(22)21-9-6-10-24-16-14(11-21)7-5-8-15(16)23-4/h5,7-8,12H,6,9-11H2,1-4H3
• InChIKey: OQMIAWWIAXDCAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8579383
• LogD (pH = 7.4): 2.8579922
• Log P: 2.857993
• Molar Refractivity: 98.5913 cm^3
• Polarizability: 37.603188 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -3.9
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3