3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)propanamide

• ChemBase ID: 445348
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)CCc1nnc(o1)CCC1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C20H29N3O3S/c24-13-12-23(15-17-7-4-14-27-17)20(25)11-10-19-22-21-18(26-19)9-8-16-5-2-1-3-6-16/h4,7,14,16,24H,1-3,5-6,8-13,15H2
• InChIKey: ODALNEBOQALUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)propanamide
• Synonyms: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxyethyl)-N-(2-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.360012
• LogD (pH = 7.4): 2.360012
• Log P: 2.360012
• Molar Refractivity: 106.547 cm^3
• Polarizability: 40.528 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -4.44
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 10