3-[2-({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]-1,3-oxazinan-2-one

• ChemBase ID: 696339
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: n1c(onc1C(C)C)c1cnc(NCCN2C(=O)OCCC2)cc1
• Canonical SMILES: O=C1OCCCN1CCNc1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C16H21N5O3/c1-11(2)14-19-15(24-20-14)12-4-5-13(18-10-12)17-6-8-21-7-3-9-23-16(21)22/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,18)
• InChIKey: COBTZSRLADYBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)ethyl]-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-(2-{[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}ethyl)-1,3-oxazinan-2-one
• Synonyms: 3-(2-{[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}ethyl)-1,3-oxazinan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.372711
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.190965
• LogD (pH = 7.4): 2.310834
• Log P: 2.3126104
• Molar Refractivity: 100.7622 cm^3
• Polarizability: 33.67452 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.45
• LOG S: -4.0
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5