N2-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-N1-ethylpyrrolidine-1,2-dicarboxamide

• ChemBase ID: 619572
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2N(C(=O)NCC)CCC2)cc1
• Canonical SMILES: CCNC(=O)N1CCCC1C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N5O2/c1-2-22-21(28)26-13-5-8-18(26)20(27)23-15-11-9-14(10-12-15)19-24-16-6-3-4-7-17(16)25-19/h3-4,6-7,9-12,18H,2,5,8,13H2,1H3,(H,22,28)(H,23,27)(H,24,25)
• InChIKey: ZLDRRXDOJSYANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-N1-ethylpyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-N1-ethylpyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-[4-(1H-benzimidazol-2-yl)phenyl]-N~1~-ethyl-1,2-pyrrolidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509132
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3475115
• LogD (pH = 7.4): 2.5026152
• Log P: 2.5050697
• Molar Refractivity: 118.2416 cm^3
• Polarizability: 42.45594 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.58
• LOG S: -5.96
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3