2-methoxy-N-[1-methyl-2-(pyridin-4-yl)-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase ID: 531055
• Molecular Formular: C26H25N5O3
• Molecular Mass: 455.5084
• Monoisotopic Mass: 455.19573969
• SMILES: n1(c(nc2c1c(C(=O)N1Cc3c(CC1)cccc3)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCc2c(C1)cccc2)C)c1ccncc1
• InChI: InChI=1S/C26H25N5O3/c1-30-24-21(26(33)31-12-9-17-5-3-4-6-19(17)15-31)13-20(28-23(32)16-34-2)14-22(24)29-25(30)18-7-10-27-11-8-18/h3-8,10-11,13-14H,9,12,15-16H2,1-2H3,(H,28,32)
• InChIKey: LHVZXXUXHDVFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[1-methyl-2-(pyridin-4-yl)-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC Traditional name: N-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-2-(pyridin-4-yl)-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• Synonyms: N-[7-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-2-(4-pyridinyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3814573
• LogD (pH = 7.4): 2.4157662
• Log P: 2.4162207
• Molar Refractivity: 140.9203 cm^3
• Polarizability: 50.41224 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.81
• LOG S: -5.36
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4