5-(5-butanamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-N,1-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 222755
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)CCC)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CCCC(=O)Nc1ccc2c(c1)nc(n2C)c1n(C)cc(c1OC)C(=O)NC
• InChI: InChI=1S/C20H25N5O3/c1-6-7-16(26)22-12-8-9-15-14(10-12)23-19(25(15)4)17-18(28-5)13(11-24(17)3)20(27)21-2/h8-11H,6-7H2,1-5H3,(H,21,27)(H,22,26)
• InChIKey: ASHYBWWLCKRUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-butanamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-N,1-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-(5-butanamido-1-methyl-1,3-benzodiazol-2-yl)-4-methoxy-N,1-dimethylpyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278665
• PubChem CID: 45490450

CALCULATED PROPERTIES

• Acid pKa: 13.172349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9949944
• LogD (pH = 7.4): 2.0304973
• Log P: 2.0309715
• Molar Refractivity: 119.029 cm^3
• Polarizability: 41.89253 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds