3-{2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 836564
• Molecular Formular: C19H20N2O5S
• Molecular Mass: 388.4375
• Monoisotopic Mass: 388.10929275
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CN2C(=O)OCC2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)CN1CCOC1=O
• InChI: InChI=1S/C19H20N2O5S/c1-12-2-3-16(27-12)13-8-14-10-20(4-6-25-18(14)15(22)9-13)17(23)11-21-5-7-26-19(21)24/h2-3,8-9,22H,4-7,10-11H2,1H3
• InChIKey: IEQDWRAIWJKLML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1451275
• LogD (pH = 7.4): 2.1419182
• Log P: 2.1451685
• Molar Refractivity: 99.7842 cm^3
• Polarizability: 39.393772 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.71
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3