N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 612541
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: n1c(noc1CNC(=O)c1ccc(cc1)CCC(O)(C)C)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-21(2,26)13-12-15-8-10-17(11-9-15)20(25)22-14-18-23-19(24-27-18)16-6-4-3-5-7-16/h8-11,16,26H,3-7,12-14H2,1-2H3,(H,22,25)
• InChIKey: FRPWLTWQLYTNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6861796
• LogD (pH = 7.4): 3.6861796
• Log P: 3.6861796
• Molar Refractivity: 105.6443 cm^3
• Polarizability: 39.706783 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.97
• LOG S: -4.45
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 7