3-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: 660686
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)CC(N)C)C2
• Canonical SMILES: CC(CC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)N
• InChI: InChI=1S/C20H21N3O3S/c1-12(21)8-18(25)23-6-7-26-19-14(11-23)9-13(10-16(19)24)20-22-15-4-2-3-5-17(15)27-20/h2-5,9-10,12,24H,6-8,11,21H2,1H3
• InChIKey: AHAXUVLSBCKVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5597679
• LogD (pH = 7.4): 0.53539026
• Log P: 1.7833954
• Molar Refractivity: 113.9972 cm^3
• Polarizability: 42.068733 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.73
• LOG S: -4.33
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 3