3-(2-{2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-1,3-oxazinan-2-one

• ChemBase ID: 525682
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: c1(sc(nc1)N1CCCC1)c1n(ccn1)CCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCn1ccnc1c1cnc(s1)N1CCCC1
• InChI: InChI=1S/C16H21N5O2S/c22-16-21(7-3-11-23-16)10-9-19-8-4-17-14(19)13-12-18-15(24-13)20-5-1-2-6-20/h4,8,12H,1-3,5-7,9-11H2
• InChIKey: RXMQNLVNSFXFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-(2-{2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]imidazol-1-yl}ethyl)-1,3-oxazinan-2-one
• Synonyms: 3-{2-[2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1H-imidazol-1-yl]ethyl}-1,3-oxazinan-2-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 102.2568 cm^3
• Polarizability: 35.241787 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.503193
• LogD (pH = 7.4): 1.7065599
• Log P: 1.710077

供应商提供(Chembridge)

• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 0.12
• LOG S: -3.15