2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 222450
• Molecular Formular: C18H19N3O6S
• Molecular Mass: 405.42496
• Monoisotopic Mass: 405.09945634
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1sc(nn1)COC
• Canonical SMILES: COCc1nnc(s1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C18H19N3O6S/c1-9-10-5-6-12(25-3)16(26-4)15(10)27-17(23)11(9)7-13(22)19-18-21-20-14(28-18)8-24-2/h5-6H,7-8H2,1-4H3,(H,19,21,22)
• InChIKey: XRVIDAZZZMBSME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

Database IDs

• PubChem SID: 164278360
• PubChem CID: 39378103

CALCULATED PROPERTIES

• Acid pKa: 10.113314
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.12982
• LogD (pH = 7.4): 1.1290191
• Log P: 1.1298302
• Molar Refractivity: 103.3564 cm^3
• Polarizability: 38.521587 Å^3
• Polar Surface Area: 108.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds