5-benzamido-N-butyl-1-cyclopentyl-N-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 407552
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)C
• InChI: InChI=1S/C25H30N4O2/c1-3-4-14-28(2)25(31)21-15-19(27-24(30)18-10-6-5-7-11-18)16-22-23(21)29(17-26-22)20-12-8-9-13-20/h5-7,10-11,15-17,20H,3-4,8-9,12-14H2,1-2H3,(H,27,30)
• InChIKey: YAIDBQOJGFZPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzamido-N-butyl-1-cyclopentyl-N-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzamido-N-butyl-3-cyclopentyl-N-methyl-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(benzoylamino)-N-butyl-1-cyclopentyl-N-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.613634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.487399
• LogD (pH = 7.4): 4.550767
• Log P: 4.551658
• Molar Refractivity: 124.5573 cm^3
• Polarizability: 47.70484 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.56
• LOG S: -6.15
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5