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

• ChemBase ID: 222868
• 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)N)OCCC
• Canonical SMILES: CCCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C(C)C)C)C(=O)N
• InChI: InChI=1S/C21H27N5O3/c1-6-9-29-18-14(19(22)27)11-25(4)17(18)20-24-15-10-13(23-21(28)12(2)3)7-8-16(15)26(20)5/h7-8,10-12H,6,9H2,1-5H3,(H2,22,27)(H,23,28)
• InChIKey: FVMCBFXZIVZOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278778
• PubChem CID: 45490533

CALCULATED PROPERTIES

• Acid pKa: 12.87001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7493887
• LogD (pH = 7.4): 2.7845752
• Log P: 2.7850435
• Molar Refractivity: 123.3784 cm^3
• Polarizability: 43.733868 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds