4-methyl-N-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase ID: 764282
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nc(on1)CCNC(=O)c1ccc(cc1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O2/c1-13-3-5-15(6-4-13)21(27)23-10-8-18-25-20(26-28-18)19-14(2)24-12-16-11-22-9-7-17(16)19/h3-6,12,22H,7-11H2,1-2H3,(H,23,27)
• InChIKey: UXJWBEZIRRNLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC Traditional name: 4-methyl-N-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• Synonyms: 4-methyl-N-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.83840364
• LogD (pH = 7.4): 0.7219241
• Log P: 2.2679226
• Molar Refractivity: 118.7327 cm^3
• Polarizability: 40.6996 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.93
• LOG S: -2.74
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5