N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-3-propanamidobenzamide

• ChemBase ID: 605869
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(N(CC1(CO)CCC1)C)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N(CC1(CO)CCC1)C
• InChI: InChI=1S/C17H24N2O3/c1-3-15(21)18-14-7-4-6-13(10-14)16(22)19(2)11-17(12-20)8-5-9-17/h4,6-7,10,20H,3,5,8-9,11-12H2,1-2H3,(H,18,21)
• InChIKey: PFKFTASQNUAXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-3-propanamidobenzamide
• IUPAC Traditional name: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-3-propanamidobenzamide
• Synonyms: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5318599
• LogD (pH = 7.4): 1.5318599
• Log P: 1.5318601
• Molar Refractivity: 87.1355 cm^3
• Polarizability: 32.670944 Å^3
• Polar Surface Area: 69.64 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: 1.58
• LOG S: -2.77
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6