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

• ChemBase ID: 698257
• Molecular Formular: C20H20N2O3S
• Molecular Mass: 368.4494
• Monoisotopic Mass: 368.11946351
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)[C@@H](N)C)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)[C@@H](N)C
• InChI: InChI=1S/C20H20N2O3S/c1-12(21)20(24)22-6-7-25-19-14(10-22)8-13(9-17(19)23)16-11-26-18-5-3-2-4-15(16)18/h2-5,8-9,11-12,23H,6-7,10,21H2,1H3/t12-/m0/s1
• InChIKey: WPLXTGOKZQSVID-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.623568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.028700678
• LogD (pH = 7.4): 1.6570581
• Log P: 2.4895923
• Molar Refractivity: 101.6769 cm^3
• Polarizability: 41.784153 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.74
• LOG S: -5.08
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2