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

• ChemBase ID: 443668
• Molecular Formular: C18H18ClNO4
• Molecular Mass: 347.79282
• Monoisotopic Mass: 347.09243574
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)OCC)C1
• Canonical SMILES: CCOC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClNO4/c1-2-23-18(22)20-6-7-24-17-14(11-20)8-13(10-16(17)21)12-4-3-5-15(19)9-12/h3-5,8-10,21H,2,6-7,11H2,1H3
• InChIKey: ACPCRYWQTRWBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate
• IUPAC Traditional name: ethyl 7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• Synonyms: ethyl 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): 3.7361133
• LogD (pH = 7.4): 3.7336721
• Log P: 3.7361445
• Molar Refractivity: 91.6602 cm^3
• Polarizability: 36.634617 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: 3.12
• LOG S: -4.4
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3