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

• ChemBase ID: 558796
• Molecular Formular: C25H22N2O4S
• Molecular Mass: 446.51818
• Monoisotopic Mass: 446.13002819
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H22N2O4S/c1-30-25(29)17-8-6-16(7-9-17)14-27-10-11-31-23-19(15-27)12-18(13-21(23)28)24-26-20-4-2-3-5-22(20)32-24/h2-9,12-13,28H,10-11,14-15H2,1H3
• InChIKey: KRHVUGHYAUOQDI-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]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}benzoate
• Synonyms: methyl 4-{[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2159886
• LogD (pH = 7.4): 5.127156
• Log P: 5.174827
• Molar Refractivity: 133.886 cm^3
• Polarizability: 49.349747 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.04
• LOG S: -5.57
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4