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

• ChemBase ID: 368324
• Molecular Formular: C20H22ClNO4
• Molecular Mass: 375.84598
• Monoisotopic Mass: 375.12373587
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCCN(C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2OC)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C20H22ClNO4/c1-4-19(23)22-7-8-26-20-14(12-22)9-13(10-18(20)25-3)16-11-15(21)5-6-17(16)24-2/h5-6,9-11H,4,7-8,12H2,1-3H3
• InChIKey: DYZIBOJSDOPUBG-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]propan-1-one
• IUPAC Traditional name: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• Synonyms: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-propionyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.448804
• LogD (pH = 7.4): 3.4488041
• Log P: 3.4488041
• Molar Refractivity: 100.8604 cm^3
• Polarizability: 40.367195 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: 3.29
• LOG S: -3.98
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 1