N-{1-[(4-fluorophenyl)methyl]-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase ID: 669072
• Molecular Formular: C27H25FN4O3
• Molecular Mass: 472.5108032
• Monoisotopic Mass: 472.1910689
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCc2c(C1)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H25FN4O3/c1-35-16-25(33)30-22-12-23(27(34)31-11-10-19-4-2-3-5-20(19)15-31)26-24(13-22)29-17-32(26)14-18-6-8-21(28)9-7-18/h2-9,12-13,17H,10-11,14-16H2,1H3,(H,30,33)
• InChIKey: DHEURDINRUSQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC Traditional name: N-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[(4-fluorophenyl)methyl]-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• Synonyms: N-[7-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-(4-fluorobenzyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.374149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.414107
• LogD (pH = 7.4): 3.475436
• Log P: 3.476298
• Molar Refractivity: 132.8046 cm^3
• Polarizability: 50.287586 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.05
• LOG S: -6.23
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5