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

• ChemBase ID: 389998
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(nc(on1)C(Nc1ccccc1)(C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C(Nc1ccccc1)(C)C)CCNC2
• InChI: InChI=1S/C20H23N5O/c1-13-17(16-9-10-21-11-14(16)12-22-13)18-23-19(26-25-18)20(2,3)24-15-7-5-4-6-8-15/h4-8,12,21,24H,9-11H2,1-3H3
• InChIKey: ALHCJDWXCIMDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.391697
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19231068
• LogD (pH = 7.4): 1.3684081
• Log P: 2.9141264
• Molar Refractivity: 114.418 cm^3
• Polarizability: 39.08494 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.5
• LOG S: -2.02
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4