7-chloro-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 351301
• Molecular Formular: C21H20ClFN2O3
• Molecular Mass: 402.8465032
• Monoisotopic Mass: 402.11464841
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCOc2c(C1)cc(Cl)cc2)C
• InChI: InChI=1S/C21H20ClFN2O3/c1-13-18(24-21(28-13)14-3-5-17(23)20(10-14)26-2)12-25-7-8-27-19-6-4-16(22)9-15(19)11-25/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: AIMRTNPMCIELML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.624836
• LogD (pH = 7.4): 4.134149
• Log P: 4.14669
• Molar Refractivity: 115.6304 cm^3
• Polarizability: 40.83687 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 4.62
• LOG S: -4.29