N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}acetamide

• ChemBase ID: 223084
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)C)c(c(cn1C)C(=O)N1CCCC1)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N5O3/c1-13(27)22-14-7-8-17-16(11-14)23-20(25(17)3)18-19(29-4)15(12-24(18)2)21(28)26-9-5-6-10-26/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,22,27)
• InChIKey: LQYDRECXQAJURF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}acetamide
• IUPAC Traditional name: N-{2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}acetamide

Database IDs

• PubChem SID: 164278994
• PubChem CID: 45490681

CALCULATED PROPERTIES

• Acid pKa: 13.816134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4792217
• LogD (pH = 7.4): 1.514865
• Log P: 1.5153406
• Molar Refractivity: 122.2388 cm^3
• Polarizability: 43.005913 Å^3
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds