N-{2-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-methoxypropanamide

• ChemBase ID: 368737
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)Cc2c(CC1)ccc(NC(=O)CCOC)c2
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C23H26N4O3/c1-30-13-10-22(28)25-19-7-6-17-8-11-26(15-18(17)14-19)23(29)9-12-27-16-24-20-4-2-3-5-21(20)27/h2-7,14,16H,8-13,15H2,1H3,(H,25,28)
• InChIKey: KZVKOYKJDJRVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-methoxypropanamide
• IUPAC Traditional name: N-{2-[3-(1,3-benzodiazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}-3-methoxypropanamide
• Synonyms: N-{2-[3-(1H-benzimidazol-1-yl)propanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5994184
• LogD (pH = 7.4): 1.8972374
• Log P: 1.9035488
• Molar Refractivity: 116.2028 cm^3
• Polarizability: 45.01366 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -4.83
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6