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

• ChemBase ID: 457698
• Molecular Formular: C26H27N5O3
• Molecular Mass: 457.52428
• Monoisotopic Mass: 457.21138975
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)C
• InChI: InChI=1S/C26H27N5O3/c1-17-12-21(34-29-17)15-30(2)26(33)22-13-19(28-25(32)18-8-4-3-5-9-18)14-23-24(22)31(16-27-23)20-10-6-7-11-20/h3-5,8-9,12-14,16,20H,6-7,10-11,15H2,1-2H3,(H,28,32)
• InChIKey: QWAUVKVAAIWXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.611563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3046513
• LogD (pH = 7.4): 3.367269
• Log P: 3.368149
• Molar Refractivity: 131.2073 cm^3
• Polarizability: 49.506466 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.41
• LOG S: -5.75
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 6