4-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one

• ChemBase ID: 746318
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(=O)CCCN
• Canonical SMILES: NCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H21N3O3S/c21-7-3-6-18(25)23-8-9-26-19-14(12-23)10-13(11-16(19)24)20-22-15-4-1-2-5-17(15)27-20/h1-2,4-5,10-11,24H,3,6-9,12,21H2
• InChIKey: NWSGPKRZWSGHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one
• IUPAC Traditional name: 4-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one
• Synonyms: 4-(4-aminobutanoyl)-7-(1,3-benzothiazol-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.228342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.73385686
• LogD (pH = 7.4): -0.02020279
• Log P: 1.4336892
• Molar Refractivity: 114.3334 cm^3
• Polarizability: 42.068733 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -4.22
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4