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

• ChemBase ID: 828673
• Molecular Formular: C19H20ClNO4
• Molecular Mass: 361.8194
• Monoisotopic Mass: 361.10808581
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H20ClNO4/c1-12(19(23)24-2)21-6-7-25-18-15(11-21)8-14(10-17(18)22)13-4-3-5-16(20)9-13/h3-5,8-10,12,22H,6-7,11H2,1-2H3
• InChIKey: AYUVAVWXXKDEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.64199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5061312
• LogD (pH = 7.4): 3.7197368
• Log P: 3.7257926
• Molar Refractivity: 96.3644 cm^3
• Polarizability: 38.861923 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.62
• LOG S: -3.92
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4