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

• ChemBase ID: 223159
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)C)c(c(cn1C)C(=O)N1CCCC1)O
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCCC1
• InChI: InChI=1S/C20H23N5O3/c1-12(26)21-13-6-7-16-15(10-13)22-19(24(16)3)17-18(27)14(11-23(17)2)20(28)25-8-4-5-9-25/h6-7,10-11,27H,4-5,8-9H2,1-3H3,(H,21,26)
• InChIKey: XFVREXGLJDBENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279069
• PubChem CID: 45490740

CALCULATED PROPERTIES

• Acid pKa: 7.4277515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9773866
• LogD (pH = 7.4): 1.7398915
• Log P: 2.0194466
• Molar Refractivity: 117.7565 cm^3
• Polarizability: 41.09349 Å^3
• Polar Surface Area: 92.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds