4-ethoxy-N,1-dimethyl-5-[1-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazol-2-yl]-1H-pyrrole-3-carboxamide

• ChemBase ID: 223121
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C(C)C)c3)c(c(cn1C)C(=O)NC)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C)C(=O)NC
• InChI: InChI=1S/C21H27N5O3/c1-7-29-18-14(21(28)22-4)11-25(5)17(18)19-24-15-10-13(23-20(27)12(2)3)8-9-16(15)26(19)6/h8-12H,7H2,1-6H3,(H,22,28)(H,23,27)
• InChIKey: DNKLKBQDFQYTTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-N,1-dimethyl-5-[1-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazol-2-yl]-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 4-ethoxy-N,1-dimethyl-5-[1-methyl-5-(2-methylpropanamido)-1,3-benzodiazol-2-yl]pyrrole-3-carboxamide

Database IDs

• PubChem SID: 164279031
• PubChem CID: 45490709

CALCULATED PROPERTIES

• Acid pKa: 13.125023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4505434
• LogD (pH = 7.4): 2.4857273
• Log P: 2.4861972
• Molar Refractivity: 123.7511 cm^3
• Polarizability: 43.733765 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds