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

• ChemBase ID: 441789
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCCCC1)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O2/c26-20(13-14-21(27)23-16-8-3-1-2-4-9-16)22-15-7-12-19-24-17-10-5-6-11-18(17)25-19/h5-6,10-11,16H,1-4,7-9,12-15H2,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: IQNLSDJFJRPICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834272
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.050815
• LogD (pH = 7.4): 2.2843056
• Log P: 2.288395
• Molar Refractivity: 104.8945 cm^3
• Polarizability: 42.11465 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: 2.82
• LOG S: -4.31
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8