4-(3-hydroxy-3-methylbutyl)-N-{2-[methyl(phenyl)amino]propyl}benzamide

• ChemBase ID: 575436
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: C(=O)(NCC(N(c1ccccc1)C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CC(N(c1ccccc1)C)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H30N2O2/c1-17(24(4)20-8-6-5-7-9-20)16-23-21(25)19-12-10-18(11-13-19)14-15-22(2,3)26/h5-13,17,26H,14-16H2,1-4H3,(H,23,25)
• InChIKey: OZJYNEOQNUVYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.969415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9932895
• LogD (pH = 7.4): 4.036356
• Log P: 4.036934
• Molar Refractivity: 108.1984 cm^3
• Polarizability: 41.020008 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: 3.68
• LOG S: -4.93
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8