4-cyclobutanecarbonyl-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 465548
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2c(OC)cccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1ccccc1OC
• InChI: InChI=1S/C22H25NO4/c1-25-19-9-4-3-8-18(19)16-12-17-14-23(22(24)15-6-5-7-15)10-11-27-21(17)20(13-16)26-2/h3-4,8-9,12-13,15H,5-7,10-11,14H2,1-2H3
• InChIKey: GMLAABWZYGMZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutanecarbonyl-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-cyclobutanecarbonyl-9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(cyclobutylcarbonyl)-9-methoxy-7-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3685882
• LogD (pH = 7.4): 3.3685884
• Log P: 3.3685884
• Molar Refractivity: 103.4289 cm^3
• Polarizability: 41.467754 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -3.87
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2