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

• ChemBase ID: 742288
• Molecular Formular: C18H16N2O4S
• Molecular Mass: 356.39564
• Monoisotopic Mass: 356.083078
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)OC)C2
• Canonical SMILES: COC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H16N2O4S/c1-23-18(22)20-6-7-24-16-12(10-20)8-11(9-14(16)21)17-19-13-4-2-3-5-15(13)25-17/h2-5,8-9,21H,6-7,10H2,1H3
• InChIKey: WGJGKLRJEQJTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.292851
• LogD (pH = 7.4): 3.2877948
• Log P: 3.2930627
• Molar Refractivity: 103.1429 cm^3
• Polarizability: 37.555244 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -4.4
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2