4-methoxy-1-methyl-5-[1-methyl-5-(oxolane-2-amido)-1H-1,3-benzodiazol-2-yl]-1H-pyrrole-3-carboxamide

• ChemBase ID: 223028
• Molecular Formular: C20H23N5O4
• Molecular Mass: 397.42772
• Monoisotopic Mass: 397.17500424
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2OCCC2)c3)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CCCO1)C)C(=O)N
• InChI: InChI=1S/C20H23N5O4/c1-24-10-12(18(21)26)17(28-3)16(24)19-23-13-9-11(6-7-14(13)25(19)2)22-20(27)15-5-4-8-29-15/h6-7,9-10,15H,4-5,8H2,1-3H3,(H2,21,26)(H,22,27)
• InChIKey: AILKHHOMAWLJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-methyl-5-[1-methyl-5-(oxolane-2-amido)-1H-1,3-benzodiazol-2-yl]-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 4-methoxy-1-methyl-5-[1-methyl-5-(oxolane-2-amido)-1,3-benzodiazol-2-yl]pyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278938
• PubChem CID: 45490644

CALCULATED PROPERTIES

• Acid pKa: 12.340997
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0714103
• LogD (pH = 7.4): 1.1053686
• Log P: 1.1058233
• Molar Refractivity: 118.6441 cm^3
• Polarizability: 41.869614 Å^3
• Polar Surface Area: 113.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds