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

• ChemBase ID: 502706
• Molecular Formular: C21H22N2O4S
• Molecular Mass: 398.47538
• Monoisotopic Mass: 398.13002819
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N2O4S/c1-26-19(25)7-4-8-23-9-10-27-20-15(13-23)11-14(12-17(20)24)21-22-16-5-2-3-6-18(16)28-21/h2-3,5-6,11-12,24H,4,7-10,13H2,1H3
• InChIKey: REEXUQOTWYVMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.313167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.519831
• LogD (pH = 7.4): 3.5347917
• Log P: 3.5964286
• Molar Refractivity: 117.5562 cm^3
• Polarizability: 43.466183 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.92
• LOG S: -4.45
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6