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

• ChemBase ID: 731784
• Molecular Formular: C21H23N3O3S
• Molecular Mass: 397.49062
• Monoisotopic Mass: 397.14601261
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(=O)CCCCN
• Canonical SMILES: NCCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H23N3O3S/c22-8-4-3-7-19(26)24-9-10-27-20-15(13-24)11-14(12-17(20)25)21-23-16-5-1-2-6-18(16)28-21/h1-2,5-6,11-12,25H,3-4,7-10,13,22H2
• InChIKey: FUXDEWGCMTZEER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.212237
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28617188
• LogD (pH = 7.4): 0.46911523
• Log P: 1.8876973
• Molar Refractivity: 118.9344 cm^3
• Polarizability: 43.91129 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.9
• LOG S: -4.57
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 5