N-{4-[3-(1H-1,3-benzodiazol-2-yl)propanamido]phenyl}pentanamide

• ChemBase ID: 353422
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)Nc1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-2-3-8-20(26)22-15-9-11-16(12-10-15)23-21(27)14-13-19-24-17-6-4-5-7-18(17)25-19/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: JSTRVSDOVONNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[3-(1H-1,3-benzodiazol-2-yl)propanamido]phenyl}pentanamide
• IUPAC Traditional name: N-{4-[3-(1H-1,3-benzodiazol-2-yl)propanamido]phenyl}pentanamide
• Synonyms: N-(4-{[3-(1H-benzimidazol-2-yl)propanoyl]amino}phenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.821542
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2354228
• LogD (pH = 7.4): 3.4651153
• Log P: 3.469117
• Molar Refractivity: 107.2717 cm^3
• Polarizability: 41.369484 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.06
• LOG S: -4.47
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8