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

• ChemBase ID: 431835
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: n1c(onc1C1CC1)C(NC(=O)c1ccc(cc1)CCC(O)(C)C)C(C)C
• Canonical SMILES: CC(C(c1onc(n1)C1CC1)NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H29N3O3/c1-13(2)17(20-23-18(24-27-20)15-9-10-15)22-19(25)16-7-5-14(6-8-16)11-12-21(3,4)26/h5-8,13,15,17,26H,9-12H2,1-4H3,(H,22,25)
• InChIKey: DUIQPTOJLOPWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.185096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8240674
• LogD (pH = 7.4): 3.8240669
• Log P: 3.8240676
• Molar Refractivity: 105.3308 cm^3
• Polarizability: 39.706535 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -3.71
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 8