3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide

• ChemBase ID: 225175
• Molecular Formular: C18H19N3O5S
• Molecular Mass: 389.42556
• Monoisotopic Mass: 389.10454172
• SMILES: c1(sc(nn1)COC)NC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC
• Canonical SMILES: COCc1nnc(s1)NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC
• InChI: InChI=1S/C18H19N3O5S/c1-10-6-17(23)26-14-8-13(25-3)11(7-12(10)14)4-5-15(22)19-18-21-20-16(27-18)9-24-2/h6-8H,4-5,9H2,1-3H3,(H,19,21,22)
• InChIKey: OTASTXNUPPIJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
• IUPAC Traditional name: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide

Database IDs

• PubChem SID: 164281085
• PubChem CID: 56723733

CALCULATED PROPERTIES

• Acid pKa: 10.325671
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8499348
• LogD (pH = 7.4): 1.8494517
• Log P: 1.8499411
• Molar Refractivity: 102.1783 cm^3
• Polarizability: 37.788933 Å^3
• Polar Surface Area: 99.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds