N-(1H-1,3-benzodiazol-2-yl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 217184
• Molecular Formular: C23H19N3O4
• Molecular Mass: 401.41466
• Monoisotopic Mass: 401.1375561
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)Cc1c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H19N3O4/c1-11-13(3)29-19-10-20-15(8-14(11)19)12(2)16(22(28)30-20)9-21(27)26-23-24-17-6-4-5-7-18(17)25-23/h4-8,10H,9H2,1-3H3,(H2,24,25,26,27)
• InChIKey: BKMYLMSJASBLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164273094
• PubChem CID: 8016588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.879042
• LogD (pH = 7.4): 3.8770258
• Log P: 3.8795478
• Molar Refractivity: 112.1472 cm^3
• Polarizability: 44.238415 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.604359

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds