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

• ChemBase ID: 791306
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: N1(C(=O)[C@@H](CC(C)C)N)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: CC(C[C@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)N)C
• InChI: InChI=1S/C20H26N2O3S/c1-12(2)8-16(21)20(24)22-6-7-25-19-15(11-22)9-14(10-17(19)23)18-5-4-13(3)26-18/h4-5,9-10,12,16,23H,6-8,11,21H2,1-3H3/t16-/m1/s1
• InChIKey: TUNLTFIBQGUIJF-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-methylpentan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylpentan-1-one
• Synonyms: 4-D-leucyl-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.554594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8051425
• LogD (pH = 7.4): 2.4191566
• Log P: 3.2664814
• Molar Refractivity: 103.9566 cm^3
• Polarizability: 41.54305 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.28
• LOG S: -4.73
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4