N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide

• ChemBase ID: 225156
• Molecular Formular: C22H20N2O5S
• Molecular Mass: 424.4696
• Monoisotopic Mass: 424.10929275
• SMILES: c1(nc2c(s1)cc(cc2)OC)NC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1nc2c(s1)cc(cc2)OC)C
• InChI: InChI=1S/C22H20N2O5S/c1-12-8-21(26)29-18-11-17(28-3)13(9-15(12)18)4-7-20(25)24-22-23-16-6-5-14(27-2)10-19(16)30-22/h5-6,8-11H,4,7H2,1-3H3,(H,23,24,25)
• InChIKey: YNQIALZLCDPAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281066
• PubChem CID: 56723717

CALCULATED PROPERTIES

• Acid pKa: 10.736895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.108504
• LogD (pH = 7.4): 4.1083164
• Log P: 4.1085067
• Molar Refractivity: 113.4869 cm^3
• Polarizability: 44.20065 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds