5,5-dimethyl-3-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1,3-oxazolidine-2,4-dione

• ChemBase ID: 413820
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1C(=O)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C17H23N3O5/c1-10(2)13-8-11(18-25-13)12-6-5-7-19(12)14(21)9-20-15(22)17(3,4)24-16(20)23/h8,10,12H,5-7,9H2,1-4H3
• InChIKey: PCJNPVBWAOWICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-3-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1,3-oxazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• Synonyms: 3-{2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.99498
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4978391
• LogD (pH = 7.4): 1.4978398
• Log P: 1.4978398
• Molar Refractivity: 87.8644 cm^3
• Polarizability: 33.877735 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.39
• LOG S: -2.94
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 4