N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 500263
• Molecular Formular: C18H23FN2O3
• Molecular Mass: 334.3852232
• Monoisotopic Mass: 334.16927083
• SMILES: c1(c(c(on1)C)COC)C(=O)N(Cc1c(F)cccc1)C(CC)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N(C(CC)C)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN2O3/c1-5-12(2)21(10-14-8-6-7-9-16(14)19)18(22)17-15(11-23-4)13(3)24-20-17/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: IPKCUWXZQYUDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-5-methyl-N-(sec-butyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-(sec-butyl)-N-(2-fluorobenzyl)-4-(methoxymethyl)-5-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2600524
• LogD (pH = 7.4): 3.2600524
• Log P: 3.2600524
• Molar Refractivity: 91.237 cm^3
• Polarizability: 33.79684 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -4.03
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7