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

• ChemBase ID: 222803
• Molecular Formular: C27H29N5O3
• Molecular Mass: 471.55086
• Monoisotopic Mass: 471.22703981
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccccc2)c3)c(c(cn1C)C(=O)N1CCCCCC1)O
• Canonical SMILES: O=C(c1ccccc1)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C27H29N5O3/c1-30-17-20(27(35)32-14-8-3-4-9-15-32)24(33)23(30)25-29-21-16-19(12-13-22(21)31(25)2)28-26(34)18-10-6-5-7-11-18/h5-7,10-13,16-17,33H,3-4,8-9,14-15H2,1-2H3,(H,28,34)
• InChIKey: IXHDPEDJDVNKQT-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}benzamide
• IUPAC Traditional name: N-{2-[4-(azepane-1-carbonyl)-3-hydroxy-1-methylpyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}benzamide

Database IDs

• PubChem SID: 164278713
• PubChem CID: 45490485

CALCULATED PROPERTIES

• Acid pKa: 7.4274716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.7223454
• LogD (pH = 7.4): 4.483018
• Log P: 4.7627583
• Molar Refractivity: 147.629 cm^3
• Polarizability: 52.506447 Å^3
• Polar Surface Area: 92.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds