N-(butan-2-yl)-N-[(4-chlorophenyl)methyl]-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide

• ChemBase ID: 748030
• Molecular Formular: C17H21ClN2O3
• Molecular Mass: 336.81324
• Monoisotopic Mass: 336.12407022
• SMILES: n1c(cc(o1)CCC(=O)N(Cc1ccc(Cl)cc1)C(CC)C)O
• Canonical SMILES: CCC(N(C(=O)CCc1onc(c1)O)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H21ClN2O3/c1-3-12(2)20(11-13-4-6-14(18)7-5-13)17(22)9-8-15-10-16(21)19-23-15/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,19,21)
• InChIKey: USANBFHWJGJUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-[(4-chlorophenyl)methyl]-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-3-(3-hydroxy-1,2-oxazol-5-yl)-N-(sec-butyl)propanamide
• Synonyms: N-(sec-butyl)-N-(4-chlorobenzyl)-3-(3-hydroxyisoxazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.969507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6146533
• LogD (pH = 7.4): 2.4041314
• Log P: 3.7399268
• Molar Refractivity: 90.4589 cm^3
• Polarizability: 34.346043 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.35
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 7