N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase ID: 567111
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n1c(noc1CN(C(=O)C1Cc2c(CC1)cccc2)C)c1ccncc1
• Canonical SMILES: CN(C(=O)C1CCc2c(C1)cccc2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H20N4O2/c1-24(13-18-22-19(23-26-18)15-8-10-21-11-9-15)20(25)17-7-6-14-4-2-3-5-16(14)12-17/h2-5,8-11,17H,6-7,12-13H2,1H3
• InChIKey: WPNHIMOVNZBYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• Synonyms: N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydro-2-naphthalenecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.1190362
• Log P: 3.119043
• Molar Refractivity: 109.2056 cm^3
• Polarizability: 37.779873 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.118494

供应商提供(Chembridge)

• Log P: 3.02
• LOG S: -4.32
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0