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

• ChemBase ID: 222949
• Molecular Formular: C23H25N5O4
• Molecular Mass: 435.4757
• Monoisotopic Mass: 435.19065431
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2occc2)c3)c(c(cn1C)C(=O)NC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccco1)C)C(=O)NC(C)C
• InChI: InChI=1S/C23H25N5O4/c1-13(2)24-22(29)15-12-27(3)19(20(15)31-5)21-26-16-11-14(8-9-17(16)28(21)4)25-23(30)18-7-6-10-32-18/h6-13H,1-5H3,(H,24,29)(H,25,30)
• InChIKey: VWWFRLDCDJZHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278859
• PubChem CID: 45490592

CALCULATED PROPERTIES

• Acid pKa: 9.247158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5405762
• LogD (pH = 7.4): 2.5673447
• Log P: 2.573671
• Molar Refractivity: 132.0299 cm^3
• Polarizability: 46.498844 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds