N-{2-[4-(azepane-1-carbonyl)-3-hydroxy-1-methyl-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}furan-2-carboxamide

• ChemBase ID: 222848
• Molecular Formular: C25H27N5O4
• Molecular Mass: 461.51298
• Monoisotopic Mass: 461.20630437
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2occc2)c3)c(c(cn1C)C(=O)N1CCCCCC1)O
• Canonical SMILES: Cn1cc(c(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccco1)O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H27N5O4/c1-28-15-17(25(33)30-11-5-3-4-6-12-30)22(31)21(28)23-27-18-14-16(9-10-19(18)29(23)2)26-24(32)20-8-7-13-34-20/h7-10,13-15,31H,3-6,11-12H2,1-2H3,(H,26,32)
• InChIKey: KSUUMKJEQLOIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(azepane-1-carbonyl)-3-hydroxy-1-methyl-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}furan-2-carboxamide
• IUPAC Traditional name: N-{2-[4-(azepane-1-carbonyl)-3-hydroxy-1-methylpyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}furan-2-carboxamide

Database IDs

• PubChem SID: 164278758
• PubChem CID: 45490520

CALCULATED PROPERTIES

• Acid pKa: 7.4211025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7840612
• LogD (pH = 7.4): 3.5375893
• Log P: 3.823005
• Molar Refractivity: 140.0199 cm^3
• Polarizability: 49.38082 Å^3
• Polar Surface Area: 105.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds