(1S,2R)-N2-butyl-N1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N1-methylcyclohexane-1,2-dicarboxamide

• ChemBase ID: 847552
• Molecular Formular: C21H29FN4O2
• Molecular Mass: 388.4789632
• Monoisotopic Mass: 388.22745441
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C21H29FN4O2/c1-3-4-11-23-20(27)15-7-5-6-8-16(15)21(28)26(2)13-19-24-17-10-9-14(22)12-18(17)25-19/h9-10,12,15-16H,3-8,11,13H2,1-2H3,(H,23,27)(H,24,25)/t15-,16+/m1/s1
• InChIKey: ITDWJUCOEDVUID-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N2-butyl-N1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N1-methylcyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N2-butyl-N1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N1-methylcyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N'-butyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.069256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5707526
• LogD (pH = 7.4): 2.7181795
• Log P: 2.7205427
• Molar Refractivity: 105.3604 cm^3
• Polarizability: 41.76901 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -4.24
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7