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

• ChemBase ID: 422731
• Molecular Formular: C22H24ClNO4
• Molecular Mass: 401.88326
• Monoisotopic Mass: 401.13938593
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C22H24ClNO4/c1-4-5-6-21(25)24-9-10-28-22-16(14-24)11-15(12-20(22)27-3)18-13-17(23)7-8-19(18)26-2/h4,7-8,11-13H,1,5-6,9-10,14H2,2-3H3
• InChIKey: QTPPBWFJTRAKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.033953
• LogD (pH = 7.4): 4.033953
• Log P: 4.033953
• Molar Refractivity: 110.1065 cm^3
• Polarizability: 43.807373 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.87
• LOG S: -4.73
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4