7-(2-methoxyacetamido)-1-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 502687
• Molecular Formular: C28H30N6O3
• Molecular Mass: 498.5762
• Monoisotopic Mass: 498.23793885
• SMILES: c1(n(c2c(n1)cc(C(=O)NCc1cc3c(N(CCC3)C)cc1)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C28H30N6O3/c1-33-11-5-7-19-12-18(8-9-24(19)33)15-30-28(36)21-13-22(31-25(35)17-37-3)26-23(14-21)32-27(34(26)2)20-6-4-10-29-16-20/h4,6,8-10,12-14,16H,5,7,11,15,17H2,1-3H3,(H,30,36)(H,31,35)
• InChIKey: SGPUZIQFGLJJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyacetamido)-1-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 7-(2-methoxyacetamido)-1-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(pyridin-3-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-[(methoxyacetyl)amino]-1-methyl-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-(3-pyridinyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.536767
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6203935
• LogD (pH = 7.4): 2.7434042
• Log P: 2.7451572
• Molar Refractivity: 155.0532 cm^3
• Polarizability: 55.159477 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.62
• LOG S: -6.97
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6