propan-2-yl 7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate

• ChemBase ID: 640589
• Molecular Formular: C19H20ClNO4
• Molecular Mass: 361.8194
• Monoisotopic Mass: 361.10808581
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)OC(C)C
• Canonical SMILES: CC(OC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H20ClNO4/c1-12(2)25-19(23)21-6-7-24-18-15(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: QMFRULLWCIEKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate
• IUPAC Traditional name: isopropyl 7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• Synonyms: isopropyl 7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1526885
• LogD (pH = 7.4): 4.150247
• Log P: 4.1527195
• Molar Refractivity: 96.079 cm^3
• Polarizability: 38.47389 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -4.8
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3