N-{2-[4-(dimethylamino)phenyl]ethyl}-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 317708
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H30N2O2/c1-22(2,26)15-13-17-5-9-19(10-6-17)21(25)23-16-14-18-7-11-20(12-8-18)24(3)4/h5-12,26H,13-16H2,1-4H3,(H,23,25)
• InChIKey: KBQRYNMEFBWVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.979874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.730626
• LogD (pH = 7.4): 3.8303404
• Log P: 3.831772
• Molar Refractivity: 109.0582 cm^3
• Polarizability: 41.0174 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.34
• LOG S: -4.64
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8