N-(dimethyl-1,2-oxazol-4-yl)-3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)benzamide

• ChemBase ID: 500863
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(NC(=O)c2cc(CN(C(c3occc3)C)C)ccc2)c(onc1C)C
• Canonical SMILES: CC(c1ccco1)N(Cc1cccc(c1)C(=O)Nc1c(C)noc1C)C
• InChI: InChI=1S/C20H23N3O3/c1-13-19(15(3)26-22-13)21-20(24)17-8-5-7-16(11-17)12-23(4)14(2)18-9-6-10-25-18/h5-11,14H,12H2,1-4H3,(H,21,24)
• InChIKey: JZFBANPCGUWPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)benzamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-3-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)benzamide
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-3-{[[1-(2-furyl)ethyl](methyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7568035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76496685
• LogD (pH = 7.4): 2.4566863
• Log P: 2.903299
• Molar Refractivity: 102.7397 cm^3
• Polarizability: 37.795082 Å^3
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.28
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 6