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

• ChemBase ID: 723258
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: N1(C(=O)[C@@H](N)C)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)[C@@H](N)C
• InChI: InChI=1S/C17H20N2O3S/c1-10-3-4-15(23-10)12-7-13-9-19(17(21)11(2)18)5-6-22-16(13)14(20)8-12/h3-4,7-8,11,20H,5-6,9,18H2,1-2H3/t11-/m0/s1
• InChIKey: HGBQCKIHEUXDQT-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.22
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 1.87

JChem

• Molar Refractivity: 90.283 cm^3
• Polarizability: 36.01862 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.551481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4239112
• LogD (pH = 7.4): 1.2042081
• Log P: 2.0208066