8-methoxy-2-methyl-4-[4-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 455392
• Molecular Formular: C19H18F3NO3
• Molecular Mass: 365.3463296
• Monoisotopic Mass: 365.1238781
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H18F3NO3/c1-12-10-23(11-14-5-8-16(25-2)9-17(14)26-12)18(24)13-3-6-15(7-4-13)19(20,21)22/h3-9,12H,10-11H2,1-2H3
• InChIKey: RVVZVGINZAPUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-methyl-4-[4-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 8-methoxy-2-methyl-4-[4-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 8-methoxy-2-methyl-4-[4-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8032672
• LogD (pH = 7.4): 3.8032675
• Log P: 3.8032675
• Molar Refractivity: 90.8923 cm^3
• Polarizability: 33.67557 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.42
• LOG S: -4.34
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1