3-(3-hydroxy-3-methylbutyl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]benzamide

• ChemBase ID: 445785
• Molecular Formular: C24H32N2O2
• Molecular Mass: 380.52308
• Monoisotopic Mass: 380.24637827
• SMILES: C(=O)(NC(CN1Cc2c(CC1)cccc2)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)CCC(O)(C)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H32N2O2/c1-18(16-26-14-12-20-8-4-5-9-22(20)17-26)25-23(27)21-10-6-7-19(15-21)11-13-24(2,3)28/h4-10,15,18,28H,11-14,16-17H2,1-3H3,(H,25,27)
• InChIKey: PCTCNWQKBBMJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]benzamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-1-methylethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.93854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.534867
• LogD (pH = 7.4): 3.2857728
• Log P: 3.910175
• Molar Refractivity: 115.6221 cm^3
• Polarizability: 44.284912 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.24
• LOG S: -4.74
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7