N-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-methoxy-N,3,5-trimethylbenzamide

• ChemBase ID: 633376
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: C(=O)(c1cc(c(c(c1)C)OC)C)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1cc(C)c(c(c1)C)OC)C
• InChI: InChI=1S/C17H25NO3/c1-12-8-14(9-13(2)15(12)21-4)16(20)18(3)10-17(11-19)6-5-7-17/h8-9,19H,5-7,10-11H2,1-4H3
• InChIKey: GQWLNYGUFNHONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-methoxy-N,3,5-trimethylbenzamide
• IUPAC Traditional name: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-methoxy-N,3,5-trimethylbenzamide
• Synonyms: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-methoxy-N,3,5-trimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.462785
• LogD (pH = 7.4): 2.4627855
• Log P: 2.4627855
• Molar Refractivity: 84.1912 cm^3
• Polarizability: 31.990286 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.19
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5