(4S)-3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase ID: 475133
• Molecular Formular: C17H21ClN2O4
• Molecular Mass: 352.81264
• Monoisotopic Mass: 352.11898484
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N1CCOc2c(C1)cc(Cl)cc2)C
• InChI: InChI=1S/C17H21ClN2O4/c1-11(2)14-10-24-17(22)20(14)9-16(21)19-5-6-23-15-4-3-13(18)7-12(15)8-19/h3-4,7,11,14H,5-6,8-10H2,1-2H3/t14-/m1/s1
• InChIKey: CSVOYEFYSSEFSQ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-isopropyl-1,3-oxazolidin-2-one
• Synonyms: (4S)-3-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-4-isopropyl-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.305176
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2866147
• LogD (pH = 7.4): 2.2866147
• Log P: 2.2866147
• Molar Refractivity: 88.9401 cm^3
• Polarizability: 34.85229 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -4.37
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3