5-benzamido-1-cyclopentyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 435302
• Molecular Formular: C25H26N6O3
• Molecular Mass: 458.51234
• Monoisotopic Mass: 458.20663872
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)Cc1nonc1C
• InChI: InChI=1S/C25H26N6O3/c1-16-22(29-34-28-16)14-30(2)25(33)20-12-18(27-24(32)17-8-4-3-5-9-17)13-21-23(20)31(15-26-21)19-10-6-7-11-19/h3-5,8-9,12-13,15,19H,6-7,10-11,14H2,1-2H3,(H,27,32)
• InChIKey: UEMPOOJCJCMSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.611678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6903832
• LogD (pH = 7.4): 2.7530391
• Log P: 2.7539196
• Molar Refractivity: 129.7362 cm^3
• Polarizability: 48.646614 Å^3
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.41
• LOG S: -5.81
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 6