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

• ChemBase ID: 222885
• Molecular Formular: C24H31N5O4
• Molecular Mass: 453.53404
• Monoisotopic Mass: 453.2376045
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2OCCC2)c3)c(c(cn1C)C(=O)NCC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CCCO1)C)C(=O)NCC(C)C
• InChI: InChI=1S/C24H31N5O4/c1-14(2)12-25-23(30)16-13-28(3)20(21(16)32-5)22-27-17-11-15(8-9-18(17)29(22)4)26-24(31)19-7-6-10-33-19/h8-9,11,13-14,19H,6-7,10,12H2,1-5H3,(H,25,30)(H,26,31)
• InChIKey: MMOKEVINIKPICM-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]-N-(2-methylpropyl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 4-methoxy-1-methyl-5-[1-methyl-5-(oxolane-2-amido)-1,3-benzodiazol-2-yl]-N-(2-methylpropyl)pyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278795
• PubChem CID: 45490544

CALCULATED PROPERTIES

• Acid pKa: 12.411918
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.539407
• LogD (pH = 7.4): 2.5733466
• Log P: 2.5738025
• Molar Refractivity: 137.285 cm^3
• Polarizability: 49.225594 Å^3
• Polar Surface Area: 99.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds