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

• ChemBase ID: 827529
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H20N2O4S/c1-25-18(24)6-7-22-8-9-26-19-14(12-22)10-13(11-16(19)23)20-21-15-4-2-3-5-17(15)27-20/h2-5,10-11,23H,6-9,12H2,1H3
• InChIKey: QFOXAGAMRSTFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.313365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.162749
• LogD (pH = 7.4): 3.236352
• Log P: 3.3077674
• Molar Refractivity: 112.8012 cm^3
• Polarizability: 41.62457 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.75
• LOG S: -4.2
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5