N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 785792
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O/c1-15(25-13-11-16-6-2-3-7-17(16)14-25)21(26)22-12-10-20-23-18-8-4-5-9-19(18)24-20/h2-9,15H,10-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: COWCXNZVKKXGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3,4-dihydro-2(1H)-isoquinolinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.80575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6627625
• LogD (pH = 7.4): 2.427121
• Log P: 2.7389226
• Molar Refractivity: 102.7572 cm^3
• Polarizability: 40.931595 Å^3
• Polar Surface Area: 61.02 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: 3.54
• LOG S: -4.76
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5