N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 845915
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: n1c(noc1CNC(=O)CCN1OCCCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)CNC(=O)CCN1CCCCO1
• InChI: InChI=1S/C18H24N4O5/c1-24-14-6-5-13(11-15(14)25-2)18-20-17(27-21-18)12-19-16(23)7-9-22-8-3-4-10-26-22/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,19,23)
• InChIKey: ZAKJYDIHUYJBDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.537687
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1140207
• LogD (pH = 7.4): 1.1145002
• Log P: 1.1145092
• Molar Refractivity: 108.8774 cm^3
• Polarizability: 38.23871 Å^3
• Polar Surface Area: 98.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.29
• LOG S: -3.05
• Polar Surface Area: 98.95 Å^2
• Rotatable Bonds: 8