4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 613941
• Molecular Formular: C21H19ClN2O4
• Molecular Mass: 398.83956
• Monoisotopic Mass: 398.10333478
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCC1)cccc2)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCOc2c(C1)cccc2)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H19ClN2O4/c1-13-17(11-24-6-7-25-18-5-3-2-4-14(18)10-24)23-21(28-13)15-8-19-20(9-16(15)22)27-12-26-19/h2-5,8-9H,6-7,10-12H2,1H3
• InChIKey: BWMWFDKSKNFMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.652346
• LogD (pH = 7.4): 3.720863
• Log P: 3.7848926
• Molar Refractivity: 114.7177 cm^3
• Polarizability: 41.14031 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.85
• LOG S: -2.98
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 3