N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N'-cyclopentyl-N-methylbutanediamide

• ChemBase ID: 772722
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(C(=O)CCC(=O)NC1CCCC1)C
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C18H23ClN4O2/c1-23(11-16-21-14-7-6-12(19)10-15(14)22-16)18(25)9-8-17(24)20-13-4-2-3-5-13/h6-7,10,13H,2-5,8-9,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: JFYUSWVGEHXDNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N'-cyclopentyl-N-methylbutanediamide
• IUPAC Traditional name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N'-cyclopentyl-N-methylsuccinamide
• Synonyms: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N'-cyclopentyl-N-methylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.368115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6213261
• LogD (pH = 7.4): 1.7001506
• Log P: 1.7013043
• Molar Refractivity: 95.9396 cm^3
• Polarizability: 38.461647 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.86
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6