2-[3-(1H-1,3-benzodiazol-2-yl)propanamido]-4,5-dimethoxybenzoic acid

• ChemBase ID: 225968
• Molecular Formular: C19H19N3O5
• Molecular Mass: 369.37126
• Monoisotopic Mass: 369.13247072
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)CCc1nc2c([nH]1)cccc2)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)CCc2nc3c([nH]2)cccc3)c(cc1OC)C(=O)O
• InChI: InChI=1S/C19H19N3O5/c1-26-15-9-11(19(24)25)14(10-16(15)27-2)22-18(23)8-7-17-20-12-5-3-4-6-13(12)21-17/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)
• InChIKey: PNHMZXAUEXYJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-1,3-benzodiazol-2-yl)propanamido]-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-[3-(1H-1,3-benzodiazol-2-yl)propanamido]-4,5-dimethoxybenzoic acid

Database IDs

• PubChem SID: 164281878
• PubChem CID: 71691963

CALCULATED PROPERTIES

• Acid pKa: 3.6157687
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.86819464
• LogD (pH = 7.4): -0.542661
• Log P: 1.0780479
• Molar Refractivity: 98.7624 cm^3
• Polarizability: 38.336506 Å^3
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds