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

• ChemBase ID: 616886
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(=O)CN
• Canonical SMILES: NCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H17N3O3S/c19-9-16(23)21-5-6-24-17-12(10-21)7-11(8-14(17)22)18-20-13-3-1-2-4-15(13)25-18/h1-4,7-8,22H,5-6,9-10,19H2
• InChIKey: XVFAUMNRCVXCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.338545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7354556
• LogD (pH = 7.4): 0.94469345
• Log P: 1.526998
• Molar Refractivity: 104.879 cm^3
• Polarizability: 38.38478 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -3.73
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 2