(4S)-3-{2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase ID: 743386
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N1CCCN(CC1)C(=O)c1ccoc1)C
• InChI: InChI=1S/C18H25N3O5/c1-13(2)15-12-26-18(24)21(15)10-16(22)19-5-3-6-20(8-7-19)17(23)14-4-9-25-11-14/h4,9,11,13,15H,3,5-8,10,12H2,1-2H3/t15-/m1/s1
• InChIKey: UHIWPOQJFVLPMD-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-{2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-3-{2-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4-isopropyl-1,3-oxazolidin-2-one
• Synonyms: (4S)-3-{2-[4-(3-furoyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4-isopropyl-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.363077
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41568664
• LogD (pH = 7.4): 0.4156867
• Log P: 0.4156867
• Molar Refractivity: 93.3991 cm^3
• Polarizability: 35.74419 Å^3
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.0
• LOG S: -2.7
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 4