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

• ChemBase ID: 554259
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC(CN2Cc3c(CC2)cccc3)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)N1CCNC1=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-16(14-25-11-9-17-5-2-3-6-19(17)15-25)24-21(27)18-7-4-8-20(13-18)26-12-10-23-22(26)28/h2-8,13,16H,9-12,14-15H2,1H3,(H,23,28)(H,24,27)
• InChIKey: UCTXIPKJXPJIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxoimidazolidin-1-yl)-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-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.668549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25807104
• LogD (pH = 7.4): 1.483431
• Log P: 2.0675254
• Molar Refractivity: 109.9765 cm^3
• Polarizability: 41.644817 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -3.03
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5