4-(4-chlorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]butanamide

• ChemBase ID: 720612
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: c1(nocc1)C(N(C(=O)CCCc1ccc(Cl)cc1)C)C
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C16H19ClN2O2/c1-12(15-10-11-21-18-15)19(2)16(20)5-3-4-13-6-8-14(17)9-7-13/h6-12H,3-5H2,1-2H3
• InChIKey: YATYFXHKEAZUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]butanamide
• Synonyms: 4-(4-chlorophenyl)-N-[1-(3-isoxazolyl)ethyl]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.48384
• LogD (pH = 7.4): 3.4838402
• Log P: 3.4838402
• Molar Refractivity: 83.0143 cm^3
• Polarizability: 31.87827 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -3.54
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 6