N-cyclopentyl-3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase ID: 659385
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: n1c(cc(o1)CCC(=O)N(Cc1sc(cc1)C)C1CCCC1)O
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(s1)C)CCc1onc(c1)O
• InChI: InChI=1S/C17H22N2O3S/c1-12-6-8-15(23-12)11-19(13-4-2-3-5-13)17(21)9-7-14-10-16(20)18-22-14/h6,8,10,13H,2-5,7,9,11H2,1H3,(H,18,20)
• InChIKey: HXHUURLJQIWMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC Traditional name: N-cyclopentyl-3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• Synonyms: N-cyclopentyl-3-(3-hydroxyisoxazol-5-yl)-N-[(5-methyl-2-thienyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.969507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6281471
• LogD (pH = 7.4): 2.4176254
• Log P: 3.7534208
• Molar Refractivity: 90.3221 cm^3
• Polarizability: 34.023064 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.13
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6