1-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase ID: 558995
• Molecular Formular: C21H22ClNO3
• Molecular Mass: 371.85728
• Monoisotopic Mass: 371.12882125
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OC)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClNO3/c1-3-4-8-20(24)23-9-10-26-21-17(14-23)11-16(13-19(21)25-2)15-6-5-7-18(22)12-15/h3,5-7,11-13H,1,4,8-10,14H2,2H3
• InChIKey: PUVGOXXWZGTIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC Traditional name: 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• Synonyms: 7-(3-chlorophenyl)-9-methoxy-4-(4-pentenoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1916246
• LogD (pH = 7.4): 4.1916246
• Log P: 4.1916246
• Molar Refractivity: 103.6433 cm^3
• Polarizability: 41.29523 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.37
• LOG S: -4.78
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4