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

• ChemBase ID: 223118
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)C)c(c(cn1C)C(=O)N1CCCCCC1)O
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H27N5O3/c1-14(28)23-15-8-9-18-17(12-15)24-21(26(18)3)19-20(29)16(13-25(19)2)22(30)27-10-6-4-5-7-11-27/h8-9,12-13,29H,4-7,10-11H2,1-3H3,(H,23,28)
• InChIKey: FWDIWEZLRCOIBM-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}acetamide
• IUPAC Traditional name: N-{2-[4-(azepane-1-carbonyl)-3-hydroxy-1-methylpyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-yl}acetamide

Database IDs

• PubChem SID: 164279028
• PubChem CID: 45490707

CALCULATED PROPERTIES

• Acid pKa: 7.4277515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8665237
• LogD (pH = 7.4): 2.6290288
• Log P: 2.9085839
• Molar Refractivity: 126.9585 cm^3
• Polarizability: 44.774704 Å^3
• Polar Surface Area: 92.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds