methyl 3-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoate

• ChemBase ID: 669641
• Molecular Formular: C19H20ClNO4
• Molecular Mass: 361.8194
• Monoisotopic Mass: 361.10808581
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H20ClNO4/c1-24-18(23)5-6-21-7-8-25-19-15(12-21)9-14(11-17(19)22)13-3-2-4-16(20)10-13/h2-4,9-11,22H,5-8,12H2,1H3
• InChIKey: XDALCFRNRQQKGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoate
• IUPAC Traditional name: methyl 3-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate
• Synonyms: methyl 3-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.643925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7682637
• LogD (pH = 7.4): 3.2077067
• Log P: 3.3940413
• Molar Refractivity: 96.5699 cm^3
• Polarizability: 38.861927 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -3.64
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5