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

• ChemBase ID: 223001
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)C)c(c(cn1C)C(=O)N(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C)C)C(=O)N(C)C
• InChI: InChI=1S/C19H23N5O3/c1-11(25)20-12-7-8-15-14(9-12)21-18(24(15)5)16-17(27-6)13(10-23(16)4)19(26)22(2)3/h7-10H,1-6H3,(H,20,25)
• InChIKey: LYOCQLNECRGARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-acetamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-N,N,1-trimethyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-(5-acetamido-1-methyl-1,3-benzodiazol-2-yl)-4-methoxy-N,N,1-trimethylpyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278911
• PubChem CID: 45490630

CALCULATED PROPERTIES

• Acid pKa: 13.816134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0734205
• LogD (pH = 7.4): 1.1090674
• Log P: 1.1095431
• Molar Refractivity: 114.6978 cm^3
• Polarizability: 40.051613 Å^3
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds