N-{3-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)carbamoyl)methoxy]phenyl}propanamide

• ChemBase ID: 856599
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(=O)(N(CC1(CO)CCC1)C)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N(CC1(CO)CCC1)C
• InChI: InChI=1S/C18H26N2O4/c1-3-16(22)19-14-6-4-7-15(10-14)24-11-17(23)20(2)12-18(13-21)8-5-9-18/h4,6-7,10,21H,3,5,8-9,11-13H2,1-2H3,(H,19,22)
• InChIKey: AIEMQDHQKCALFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)carbamoyl)methoxy]phenyl}propanamide
• IUPAC Traditional name: N-{3-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)carbamoyl)methoxy]phenyl}propanamide
• Synonyms: N-(3-{2-[{[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.76911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1945893
• LogD (pH = 7.4): 1.194589
• Log P: 1.1945893
• Molar Refractivity: 92.4271 cm^3
• Polarizability: 35.418724 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -3.33
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8