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

• ChemBase ID: 628500
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCN2Cc3c(CC2)cccc3)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-16-6-7-18(14-20(16)26-13-10-24-22(26)28)21(27)23-9-12-25-11-8-17-4-2-3-5-19(17)15-25/h2-7,14H,8-13,15H2,1H3,(H,23,27)(H,24,28)
• InChIKey: WHBAIQFCYANRIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11632105
• LogD (pH = 7.4): 1.7763827
• Log P: 2.1643717
• Molar Refractivity: 110.5989 cm^3
• Polarizability: 41.568356 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: 1.36
• LOG S: -3.12
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5