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

• ChemBase ID: 785318
• Molecular Formular: C19H22N2O5S
• Molecular Mass: 390.45338
• Monoisotopic Mass: 390.12494281
• SMILES: N1(C(=O)[C@H](CC(=O)OC)N)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: COC(=O)C[C@@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)N
• InChI: InChI=1S/C19H22N2O5S/c1-11-3-4-16(27-11)12-7-13-10-21(5-6-26-18(13)15(22)8-12)19(24)14(20)9-17(23)25-2/h3-4,7-8,14,22H,5-6,9-10,20H2,1-2H3/t14-/m0/s1
• InChIKey: PQEUAWNAFISMOZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.52529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24236166
• LogD (pH = 7.4): 1.3687221
• Log P: 1.7277261
• Molar Refractivity: 101.0875 cm^3
• Polarizability: 40.492508 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.64
• LOG S: -4.3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 5