N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-N'-(3-ethylphenyl)butanediamide

• ChemBase ID: 736646
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-2-16-7-5-8-17(15-16)24-22(28)13-12-21(27)23-14-6-11-20-25-18-9-3-4-10-19(18)26-20/h3-5,7-10,15H,2,6,11-14H2,1H3,(H,23,27)(H,24,28)(H,25,26)
• InChIKey: STSBTODZVRCWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-N'-(3-ethylphenyl)butanediamide
• IUPAC Traditional name: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-N'-(3-ethylphenyl)succinamide
• Synonyms: N-[3-(1H-benzimidazol-2-yl)propyl]-N'-(3-ethylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.832375
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7825346
• LogD (pH = 7.4): 3.0160248
• Log P: 3.0201142
• Molar Refractivity: 110.4799 cm^3
• Polarizability: 43.148514 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.18
• LOG S: -4.68
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 9