5-benzamido-1-cyclopentyl-N-(1-methoxybutan-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 399877
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)CC
• InChI: InChI=1S/C25H30N4O3/c1-3-18(15-32-2)27-25(31)21-13-19(28-24(30)17-9-5-4-6-10-17)14-22-23(21)29(16-26-22)20-11-7-8-12-20/h4-6,9-10,13-14,16,18,20H,3,7-8,11-12,15H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: HDPGGNXBAUCCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzamido-1-cyclopentyl-N-(1-methoxybutan-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzamido-3-cyclopentyl-N-(1-methoxybutan-2-yl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(benzoylamino)-1-cyclopentyl-N-[1-(methoxymethyl)propyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.614546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8303173
• LogD (pH = 7.4): 3.895289
• Log P: 3.896205
• Molar Refractivity: 125.7733 cm^3
• Polarizability: 48.38778 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.36
• LOG S: -6.09
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6