3-butanamido-4-methyl-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 635353
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: c1(NC(=O)CCC)cc(C(=O)NCC2OCCC2)ccc1C
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)NCC1CCCO1
• InChI: InChI=1S/C17H24N2O3/c1-3-5-16(20)19-15-10-13(8-7-12(15)2)17(21)18-11-14-6-4-9-22-14/h7-8,10,14H,3-6,9,11H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: POKHULYNKBMAHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-4-methyl-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-butanamido-4-methyl-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 3-(butyrylamino)-4-methyl-N-(tetrahydrofuran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3623872
• LogD (pH = 7.4): 2.3623874
• Log P: 2.3623874
• Molar Refractivity: 87.4199 cm^3
• Polarizability: 32.66729 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -2.89
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6