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

• ChemBase ID: 572257
• Molecular Formular: C28H28N4O3
• Molecular Mass: 468.54692
• Monoisotopic Mass: 468.21614078
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C28H28N4O3/c1-35-18-26(33)30-23-15-24(28(34)31-14-12-21-9-5-6-10-22(21)17-31)27-25(16-23)29-19-32(27)13-11-20-7-3-2-4-8-20/h2-10,15-16,19H,11-14,17-18H2,1H3,(H,30,33)
• InChIKey: XOAXAGZPXWXKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[1-(2-phenylethyl)-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-(2-phenylethyl)-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• Synonyms: N-[7-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-(2-phenylethyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.37418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5553277
• LogD (pH = 7.4): 3.6213233
• Log P: 3.6222572
• Molar Refractivity: 137.3432 cm^3
• Polarizability: 52.40507 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: 4.24
• LOG S: -5.92
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6