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

• ChemBase ID: 763380
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)[C@H](N)C)C2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)[C@H](N)C
• InChI: InChI=1S/C19H19N3O3S/c1-11(20)19(24)22-6-7-25-17-13(10-22)8-12(9-15(17)23)18-21-14-4-2-3-5-16(14)26-18/h2-5,8-9,11,23H,6-7,10,20H2,1H3/t11-/m1/s1
• InChIKey: PQDSRXYPOLZDJR-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.358954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32770616
• LogD (pH = 7.4): 1.2996674
• Log P: 2.0603645
• Molar Refractivity: 109.3729 cm^3
• Polarizability: 40.226547 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: 2.61
• LOG S: -4.12
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 2