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

• ChemBase ID: 730920
• Molecular Formular: C22H20N2O5S
• Molecular Mass: 424.4696
• Monoisotopic Mass: 424.10929275
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)CN2C(=O)OCC2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)CN1CCOC1=O
• InChI: InChI=1S/C22H20N2O5S/c25-18-10-14(17-13-30-19-4-2-1-3-16(17)19)9-15-11-23(5-7-28-21(15)18)20(26)12-24-6-8-29-22(24)27/h1-4,9-10,13,25H,5-8,11-12H2
• InChIKey: NKQYIASUPZPFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.597993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5981503
• LogD (pH = 7.4): 2.5954595
• Log P: 2.5981846
• Molar Refractivity: 111.1781 cm^3
• Polarizability: 45.099136 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: 3.84
• LOG S: -5.57
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3