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

• ChemBase ID: 540236
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NCCN2C(=O)OCCC2)cc1
• Canonical SMILES: O=C1OCCCN1CCNc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-20-25(10-4-12-27-20)11-9-21-17-8-7-16(14-22-17)19-23-18(24-28-19)13-15-5-2-1-3-6-15/h1-3,5-8,14H,4,9-13H2,(H,21,22)
• InChIKey: HZRAARDJRZYOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.371351
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8114824
• LogD (pH = 7.4): 2.9313204
• Log P: 2.9330962
• Molar Refractivity: 116.2827 cm^3
• Polarizability: 39.55114 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.09
• LOG S: -4.85
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 7