N-(2H-1,3-benzodioxol-5-yl)-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 220380
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19NO6/c1-11-14-5-7-16(25-3)12(2)20(14)28-21(24)15(11)9-19(23)22-13-4-6-17-18(8-13)27-10-26-17/h4-8H,9-10H2,1-3H3,(H,22,23)
• InChIKey: CVNZREULIOVVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164276290
• PubChem CID: 4897686

CALCULATED PROPERTIES

• Acid pKa: 10.955195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0159156
• LogD (pH = 7.4): 3.0157962
• Log P: 3.015917
• Molar Refractivity: 102.0027 cm^3
• Polarizability: 38.798077 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds